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

Basic Information

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CAS Number

5545-52-8

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

Melting Point

70-76°C

Boiling Point

513.1℃ at 760 mmHg

Density

1.2190

Solubility

Soluble in DMSO, and methanol.

Specific Rotation

33.5° (c=1, in CHCl3)

SMILES

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

InChI

InChI=1S/C16H21NO6/c1-16(2,3)23-13(18)9-12(14(19)20)17-15(21)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

HLSLRFBLVZUVIE-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

Synonyms & References

English

W-105562
4-tert-Butyl hydrogen N-((phenylmethoxy)carbonyl)-L-aspartate
N-Cbz-aspartic acid 4-tert-butyl ester
Cbz-Asp(O-t-Bu)
EN300-7386490
(2S)-2-{[(benzyloxy)carbonyl]amino}-4-(tert-butoxy)-4-oxobutanoic acid
EINECS 226-912-0
5545-52-8
Z-Asp(O-tBu)-OH
AKOS015889943
N-Benzyloxycarbonyl-L-aspartic acid 4-tert-butyl ester
N-Cbz-L-aspartic acid 4-tert-butyl ester
HLSLRFBLVZUVIE-LBPRGKRZSA-N
CS-W011994
Cbz-Asp(OBut)-OH
Cbz-L-aspartic acid 4-tert-butyl ester
(S)-2-Benzyloxycarbonylamino-succinic acid 4-tert-butyl ester
M03044
Cbz-L-Aspartic 4-tert-butyl ester
AKOS015924110
Z-Asp(OtBu)-OH
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
DTXSID90204015
Z-Asp(OtBu)-OH, >=98.0% (TLC)
SCHEMBL1143898
MFCD00042857
Z-L-Asp(OtBu)-OH
AS-11713
NS00033322
(s)-2-benzyloxycarbonylamino-succinic acid-4-tert-butyl ester
L-Aspartic acid, N-[(phenylmethoxy)carbonyl]-, 4-(1,1-dimethylethyl)ester

MDL Number

MFCD00042857

FAQ

What is (2S)-2-{[(Benzyloxy)carbonyl]amino}-4-[(2-methyl-2-propanyl)oxy]-4-oxobutanoic acid (CAS: 5545-52-8)?

(2S)-2-{[(Benzyloxy)carbonyl]amino}-4-[(2-methyl-2-propanyl)oxy]-4-oxobutanoic acid, also known as boc-Val-Thp, is a chemical compound used in pharmaceutical and research applications. It is a protected form of valine, with a benzyloxycarbonyl group attached to the amino group and a 2-methyl-2-propanol group on the hydroxyl position.

What are the main uses of (2S)-2-{[(Benzyloxy)carbonyl]amino}-4-[(2-methyl-2-propanyl)oxy]-4-oxobutanoic acid (CAS: 5545-52-8)?

This compound is primarily used in the synthesis of peptides and proteins. It serves as a protecting group in organic synthesis, helping to control the reactivity of amino groups during chemical reactions. It is also used in pharmaceutical research for drug development and in the production of peptide-based therapeutics.

Is (2S)-2-{[(Benzyloxy)carbonyl]amino}-4-[(2-methyl-2-propanyl)oxy]-4-oxobutanoic acid (CAS: 5545-52-8) safe?

The compound is generally considered safe for laboratory use when handled with standard precautions. However, it is toxic if ingested or inhaled. Proper handling, ventilation, and protective equipment (such as gloves and goggles) are necessary to avoid skin and eye contact. Storage should be in a cool, dry place away from direct sunlight and ignition sources.

How should (2S)-2-{[(Benzyloxy)carbonyl]amino}-4-[(2-methyl-2-propanyl)oxy]-4-oxobutanoic acid (CAS: 5545-52-8) be stored?

Store the compound in a cool, dry place, preferably at room temperature, with temperature maintained below 25°C. Keep it away from direct sunlight and sources of ignition. Store in a tightly sealed container to prevent moisture absorption. Do not expose to high humidity or moisture. Avoid contact with incompatible materials such as strong acids, bases, and oxidizers.