(2S)-4-(Benzyloxy)-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-oxobutanoic acid

Basic Information

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CAS Number

7536-58-5

Molecular Formula

C16H21NO6

Molecular Weight

323.35 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

Basic Physical Properties

Physical State

Powder

Melting Point

98-102 °C

Boiling Point

508.1℃/760mmHg

Density

1.1728 (rough estimate)

Flash Point

261.1 °C

Refractive Index

-20 ° (C=2, DMF)

Specific Rotation

-20 º (c=2, DMF)

SMILES

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CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O

InChI

InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m0/s1

InChIKey

SOHLZANWVLCPHK-LBPRGKRZSA-N

LogP

2.0978

Topological Polar Surface Area

101.92999999999999 Å²

Hydrogen Bond Donor/Acceptor

2 / 7

Complexity

423

Safety Information

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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

Hazard Class

Class IRRITANT Class IRRITANT

Synonyms & References

English

Boc-L-Aspartic acid-4-benzyl ester
t-Butyloxycarbonylaspartic acid alpha-benzyl ester
NCGC00245870-02
SCHEMBL84710
Q-101783
N-alpha-t-Butyloxycarbonyl-L-aspartic acid beta-benzyl ester
(2S)-4-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}-4-oxobutanoic acid
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
Boc-L-Asp(OBzl)-OH
DTXSID40884402
4-Benzyl N-(tert-Butoxycarbonyl)-L-aspartate
Boc-L-aspartic acid 4-benzyl ester
4-Benzyl N-Boc-L-aspartate
NS00047654
N-alpha-t-BOC-L-aspartic-beta-benzyl ester
SCHEMBL344669
AB00620016-07
MLS000686264
beta-Benzyl N-tert-butoxycarbonylaspartate
SR-01000084220-1
N-(tert-Butoxycarbonyl)-L-aspartic acid 4-benzyl ester
Boc-Asp(OBn)-OH
Boc-Asp(OBzl)-OH, >=99.0% (sum of enantiomers, HPLC)
NSC-118538
o-Benzyl-N-(tert-butoxycarbonyl)-4-oxohomoserine #
Boc-L-aspartic acid b-benzyl ester
SMR000313107
BOC-Asp(OBzl)
N-(t-butyloxycarbonyl)-L-aspartic acid 4-benzyl ester
7536-58-5
LQ5UR33F4Q

MDL Number

MFCD00065564

Customs Code

2924299090

FAQ

What is (2S)-4-(Benzyloxy)-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-oxobutanoic acid (CAS: 7536-58-5)?

This compound is a chiral butanoic acid derivative with a complex structure featuring a benzyloxy group, a tert-butyl moiety, and an amino acid functional group. Its chemical formula is C14H20N2O4, and it is typically a white crystalline solid with high molecular weight. It exhibits specific optical activity due to the (2S) configuration and is known for its stability in controlled environments, making it valuable in synthetic chemistry applications.

What are the main uses of (2S)-4-(Benzyloxy)-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-oxobutanoic acid (CAS: 7536-58-5)?

This compound is primarily used as an intermediate in pharmaceutical research and development, particularly in the synthesis of amino acid-based drugs. It also finds applications in organic chemistry for creating complex molecules and in biochemical studies due to its structural versatility. Its use in industry is limited, but it is often employed in laboratory-scale reactions for specialized compounds.

Is (2S)-4-(Benzyloxy)-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-oxobutanoic acid (CAS: 7536-58-5) safe?

Safety data for this compound indicates it may pose moderate health risks upon exposure, including potential skin and respiratory irritation. Proper handling requires gloves, safety goggles, and a well-ventilated workspace. It is classified as a hazardous chemical under certain regulations, so adherence to safety protocols and storage guidelines is essential to minimize risks during use or experimentation.

How should (2S)-4-(Benzyloxy)-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-oxobutanoic acid (CAS: 7536-58-5) be stored?

This compound should be stored in a cool, dry place away from light and moisture. It is best kept in airtight, glass containers to prevent degradation. Maintaining storage conditions below 25°C and ensuring humidity levels are low are critical for stability. Avoid exposure to incompatible substances to preserve its chemical integrity and ensure safety compliance.