(3S)-2-{N-[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]-L-alanyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid

Basic Information

View in Editor

CAS Number

85441-61-8

Molecular Formula

C25H30N2O5

Molecular Weight

438.52 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

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

120-130 ºC

Boiling Point

662ºC

Density

1.217 g/cm3

Flash Point

354.1ºC

SMILES

View in Editor

CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O

InChI

InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1

InChIKey

JSDRRTOADPPCHY-HSQYWUDLSA-N

LogP

2.5671

Topological Polar Surface Area

95.94000000000001 Å²

Hydrogen Bond Donor/Acceptor

2 / 7

Complexity

648

Synonyms & References

English

(3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
D03752
NCGC00167962-01
(3S)-2-{N-((S)-1-Ethoxycarbonyl-3-phenylpropyl)-L-alanyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
Quinapril (INN)
(3S)-2-[(2S)-2-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
(3S)-2-(N-{(1S)-1-[(ethyloxy)carbonyl]-3-phenylpropyl}-L-alanyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
KBio1_000710
KBioSS_002077
CI-906
SPBio_000749
QUINAPRIL [MI]
GTPL6350
NCGC00167962-05
KBio2_004645
CI-906 (free acid)
Spectrum4_000727
Accuretic
Quinapril [USP:INN:BAN]
HMS502D12
3-Isoquinolinecarboxylic acid, 2-(2-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)-1,2,3,4-tetrahydro-, (3S-(2(R*(R*)),3R*))-
KBio2_002077
NINDS_000710
3-Isoquinolinecarboxylic acid, 2-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-, (3S)-
(3S)-2-(N-((2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)-L-alanyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
(3S)-2-{N-[(2S)-1-ethoxycarbonyl-4-phenylbutan-2-yl]-L-alanyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SCHEMBL15813
JSDRRTOADPPCHY-HSQYWUDLSA-N
C09AA06
SBI-0051931.P002
AB00053714_08

MDL Number

MFCD00865783

FAQ

What regulatory guidelines apply to (3S)-2-{N-[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]-L-alanyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid (CAS: 85441-61-8)?

This compound falls under the Classification, Labelling, and Packaging (CLP) regulation for hazardous substances, the REACH regulation for registration, evaluation, authorization, and restriction of chemicals, and is subject to FDA and EPA regulations for pharmaceutical and agricultural use. Specific safety data sheets (SDS) and compliance with local environmental laws are essential.

Are there alternatives to (3S)-2-{N-[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]-L-alanyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid (CAS: 85441-61-8) in synthesis?

Alternative reagents such as (3R)-2-{N-[(2R)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]-L-alanyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid and similar isoquinoline derivatives can sometimes be used as alternatives. However, these may not be chemically equivalent and should be evaluated carefully for compatibility with the desired synthesis pathway.

What is the market or research trend for (3S)-2-{N-[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]-L-alanyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid (CAS: 85441-61-8)?

Research is focusing on the drug discovery and development of this compound for potential therapeutic applications. Market trends indicate increasing interest in its use as a potential antiviral and anticancer agent. However, further studies are needed to validate its efficacy and safety.

How should waste containing (3S)-2-{N-[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]-L-alanyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid (CAS: 85441-61-8) be handled?

Waste containing this compound should be collected in sealed containers and stored in a cool, dry place. Proper incineration or professional waste disposal services should be used. Ensure that all disposal methods comply with local and national regulations to prevent environmental contamination. Protective gear should be worn during handling to ensure safety.