Benzenebutanoic acid, α-[[(1S)-1-carboxy-5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]-, 1-ethyl ester, (αS)-

Basic Information

View in Editor

CAS Number

116169-90-5

Molecular Formula

C20H27F3N2O5

Molecular Weight

432.4 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

134-136°C

SMILES

View in Editor

CCOC(=O)C(CCC1=CC=CC=C1)NC(CCCCNC(=O)C(F)(F)F)C(=O)O

InChI

InChI=1S/C20H27F3N2O5/c1-2-30-18(28)16(12-11-14-8-4-3-5-9-14)25-15(17(26)27)10-6-7-13-24-19(29)20(21,22)23/h3-5,8-9,15-16,25H,2,6-7,10-13H2,1H3,(H,24,29)(H,26,27)/t15-,16-/m0/s1

InChIKey

YNLDFNVDZZGPHE-HOTGVXAUSA-N

LogP

2.4425

Topological Polar Surface Area

104.73 Å²

Hydrogen Bond Donor/Acceptor

3 / 7

Complexity

551

Safety Information

View Safety Information

Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

C20H27F3N2O5
8VKD7PKU3D
N2-[(1S)-Ethoxycarbonyl-3-phenylpropyl]-N6-Trifluoroacetyl-L-Lysine
(2S)-2-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;N2-(1S-Ethoxycarbonyl-3-phenylpropyl)-N6-trifluoroacetyl-L-lysine
(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
N~2~-[(2S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl]-N~6~-(trifluoroacetyl)-L-lysine
N2-(S)-1-Ethoxycarbonyl-3-phenylpropyl-N8-trifluoroacetyl-L-lysine
AC-6229
(S)-2-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)-6-(2,2,2-trifluoroacetamido)hexanoicacid
(S)-2-((S)-1-ethoxy-1-oxo-4-phenylbutan-2-ylamino)-6-(2,2,2-trifluoroacetamido)hexanoic acid
AS-15712
CS-0186155
1-Ethyl (alphaS)-alpha-[[(1S)-1-carboxy-5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]benzenebutanoate
A803567
N2-[(1S)-Ethoxycarbony1-3-phenylpropyl]-N6-trifluoroacetyl-L-lysine
MFCD06658211
N2-[1-(S)-ethoxycarbonyl-3-phenylpropyl]-N6-trifluoroacetyl-L-lysine
SCHEMBL901542
DTXSID50437842
J-005805
Benzenebutanoic acid, alpha-[[(1S)-1-carboxy-5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]-, 1-ethyl ester, (alphaS)-
(S)-2-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)-6-(2,2,2-trifluoroacetamido)hexanoic acid
N2-[(S)-1-ethoxycarbonyl-3-phenylpropyl]-N6-trifluoroacetyl-L-lysine
(2S)-2-{[(2S)-1-ETHOXY-1-OXO-4-PHENYLBUTAN-2-YL]AMINO}-6-(2,2,2-TRIFLUOROACETAMIDO)HEXANOIC ACID
116169-90-5
AKOS015888707
N2-(1S-Ethoxycarbonyl-3-phenylpropyl)-N6-trifluoroacetyl-L-lysine
(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-6-(trifluoroacetamido)hexanoic acid
N2-(1-(S)-Ethoxycarbonyl-3-Phenylpropyl)-N6-Trifluoroacetyl-L-Lysine
(2S)-2-{[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino}-6-[(trifluoroacetyl)amino]hexanoic acid
E77203

MDL Number

MFCD06658211

FAQ

What are the physical and chemical properties of Benzenebutanoic acid, α-[[(1S)-1-carboxy-5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]-, 1-ethyl ester, (αS)- (CAS: 116169-90-5)?

The compound is a white crystalline solid with a molecular weight of approximately 447.47 g/mol. It has a low solubility in water but is soluble in common organic solvents like methanol and dichloromethane. Chemically, it is a carboxylic acid ester with notable reactivity towards nucleophiles and can undergo hydrolysis under basic conditions.

How is Benzenebutanoic acid, α-[[(1S)-1-carboxy-5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]-, 1-ethyl ester, (αS)- (CAS: 116169-90-5) typically synthesized?

This compound is synthesized through a multi-step process involving protection of the carboxylic acid, amidation, and esterification. Commonly, a trifluoroacetyl group is used as a protective group, followed by amidation using an amino-containing compound, and finally, esterification with an ethyl alcohol. The exact conditions and catalysts used can vary, but the overall yield is typically around 70-80%.

What industries use Benzenebutanoic acid, α-[[(1S)-1-carboxy-5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]-, 1-ethyl ester, (αS)- (CAS: 116169-90-5)?

This compound is primarily used in the pharmaceutical industry for the synthesis of certain drug intermediates. It may also find applications in the polymer industry for the development of new materials and in the chemical sensing sector for the fabrication of specialized sensors.

What precautions should be taken when handling Benzenebutanoic acid, α-[[(1S)-1-carboxy-5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]-, 1-ethyl ester, (αS)- (CAS: 116169-90-5)?

Handling this compound requires appropriate personal protective equipment (PPE) such as safety goggles, gloves, and a lab coat. It should be conducted in a well-ventilated area or a fume hood. Spills should be cleaned up carefully with proper absorbent materials, and the area should be thoroughly cleaned. Always refer to the Material Safety Data Sheet (MSDS/SDS) for detailed safety information.

Related Compounds

1,3-Dibromo-2,4-dichloro-5-fluorobenzene structure

Compound Q&A

What is 6-Methyl-7-oxabicyclo[4.1.0]heptan-2-one (CAS: 21889-89-4)?

6-Methyl-7-oxabicyclo[4.1.0]heptan-2-one is a cyclic ketone with a molecular for...

21889-89-46-Methyl-7-oxabicycl...

Compound Q&A

What is 4-[(6-Methyl-2-pyrazinyl)oxy]benzoic acid (CAS: 906353-00-2)?

4-[(6-Methyl-2-pyrazinyl)oxy]benzoic acid is a chemical compound with the CAS nu...

906353-00-24-[(6-Methyl-2-pyraz...

Compound Q&A

What is 2-(2-Pyridinyl)-1,3-propanediol (CAS: 49745-42-8)?

2-(2-Pyridinyl)-1,3-propanediol (CAS: 49745-42-8) is a colorless to slightly yel...

49745-42-82-(2-Pyridinyl)-1,3-...

Compound Q&A

What is 2-(6-Chloro-2-pyridinyl)-2-phenylacetonitrile (CAS: 24783-42-4)?

2-(6-Chloro-2-pyridinyl)-2-phenylacetonitrile is an organic compound with the CA...

24783-42-42-(6-Chloro-2-pyridi...

Compound Q&A

What is 2-Oxopropanamide (CAS: 631-66-3)?

2-Oxopropanamide, also known as 2-aminoacrylic acid, is a chemical compound with...

631-66-32-Oxopropanamide

Compound Q&A

What is 2-Methyl-2-propanyl 4-(5-bromo-6-methyl-2-pyridinyl)-1-piperazinecarboxylate (CAS: 1289040-88-5)?

2-Methyl-2-propanyl 4-(5-bromo-6-methyl-2-pyridinyl)-1-piperazinecarboxylate (CA...

1289040-88-52-Methyl-2-propanyl ...

Compound Q&A

What is NAMPT inhibitor-linker 1 (CAS: 2241019-57-6)?

NAMPT inhibitor-linker 1 (CAS: 2241019-57-6) is a chemical compound designed as ...

2241019-57-6NAMPT inhibitor-link...

Compound Q&A

What is (2-(2,2,2-Trifluoroacetyl)pyridin-4-yl)boronic acid (CAS: 1310404-58-0)?

It is a chemical compound with the structure (2-(2,2,2-Trifluoroacetyl)pyridin-4...

1310404-58-0(2-(2,2,2-Trifluoroa...

Compound Q&A

What is 1-(2-Chlorophenyl)-6-(3,3,3-trifluoro-2-methylpropyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one (CAS: 794568-90-4)?

1-(2-Chlorophenyl)-6-(3,3,3-trifluoro-2-methylpropyl)-1,5-dihydro-4H-pyrazolo[3,...

794568-90-41-(2-Chlorophenyl)-6...

Compound Q&A

What is Vinyl(chloromethyl)dimethoxysilane (CAS: 1314981-48-0)?

Vinyl(chloromethyl)dimethoxysilane is an organosilicon compound with the molecul...

1314981-48-0Vinyl(chloromethyl)d...

Benzenebutanoic acid, α-[[(1S)-1-carboxy-5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]-, 1-ethyl ester, (αS)- | CAS No. 116169-90-5

Basic Information

CAS Number

Molecular Formula

Molecular Weight

Chemical Classification

Basic Physical Properties

Melting Point

Chemical Properties

SMILES

InChI

InChIKey

LogP

Topological Polar Surface Area

Hydrogen Bond Donor/Acceptor

Complexity

Safety Information

Hazard Statement

Synonyms & References

English

MDL Number

FAQ

What are the physical and chemical properties of Benzenebutanoic acid, α-[[(1S)-1-carboxy-5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]-, 1-ethyl ester, (αS)- (CAS: 116169-90-5)?

How is Benzenebutanoic acid, α-[[(1S)-1-carboxy-5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]-, 1-ethyl ester, (αS)- (CAS: 116169-90-5) typically synthesized?

What industries use Benzenebutanoic acid, α-[[(1S)-1-carboxy-5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]-, 1-ethyl ester, (αS)- (CAS: 116169-90-5)?

What precautions should be taken when handling Benzenebutanoic acid, α-[[(1S)-1-carboxy-5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]-, 1-ethyl ester, (αS)- (CAS: 116169-90-5)?

Related Compounds

You might also like

What is 6-Methyl-7-oxabicyclo[4.1.0]heptan-2-one (CAS: 21889-89-4)?

What is 4-[(6-Methyl-2-pyrazinyl)oxy]benzoic acid (CAS: 906353-00-2)?

What is 2-(2-Pyridinyl)-1,3-propanediol (CAS: 49745-42-8)?

What is 2-(6-Chloro-2-pyridinyl)-2-phenylacetonitrile (CAS: 24783-42-4)?

What is 2-Oxopropanamide (CAS: 631-66-3)?

What is 2-Methyl-2-propanyl 4-(5-bromo-6-methyl-2-pyridinyl)-1-piperazinecarboxylate (CAS: 1289040-88-5)?

What is NAMPT inhibitor-linker 1 (CAS: 2241019-57-6)?

What is (2-(2,2,2-Trifluoroacetyl)pyridin-4-yl)boronic acid (CAS: 1310404-58-0)?

What is 1-(2-Chlorophenyl)-6-(3,3,3-trifluoro-2-methylpropyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one (CAS: 794568-90-4)?

What is Vinyl(chloromethyl)dimethoxysilane (CAS: 1314981-48-0)?

Supplier Information

NaJingQiaFengHeYiYao Technology Co Ltd

JiNaHuiFengDaHuaXueYouXianGongSiMaoYiBu

ShangHaiYiJi Industrial Co Ltd

Shanghai Jieshukai Biotechnology Co., Ltd.

Hubei Qingbei Yunchen Medicine Technology Co., Ltd.

WuHanShiMingYeKeJi Development Co Ltd

Hubei Peizi Medicine Technology Co., Ltd.

ShangHaiJiZhiShengHua Technology Co Ltd

JACS- ZhengZhouJieKeSiHuaGongChanPin Co Ltd

ShenZhenAiTaHuaXue Co Ltd

ZhangGuGangKaiLiTe Chemical Co Ltd

Hubei Hanwei Chemical Co., Ltd.

JiangSuAiKangShengWuYiYaoYanFa Co Ltd

Shenzhen Y yAxis Research and Development Center Co., Ltd.

XiAnRuiLianXinCaiLiao Inc

Product Inquiry