N-benzoyl-L-alanine

HCID 709778

Substructure search Find similar structures

Basic information

CAS: 2198-64-3
Standard SMILES: C[C@H](NC(=O)c1ccccc1)C(=O)O
InChIKey: UAQVHNZEONHPQG-ZETCQYMHSA-N
Molecular formula: C10H11NO3
Average molar mass: 193.2 g/mol
Monoisotopic mass: 193.07389321

Overview

N-benzoyl-L-alanine is an N-acyl-L-alanine resulting from the formal condensation of L-alanine with the carboxy group of benzoic acid. It has a role as a metabolite. It is a N-benzoylalanine and a N-acyl-L-alanine.

Names & identifiers

Preferred name: N-benzoyl-L-alanine
IUPAC: (2S)-2-benzamidopropanoic acid
English name: Bz-Ala-OH
Molecular formula: C10H11NO3
Molecular weight: 193.2

Names & synonyms

N-Benzoyl-L-alanine2198-64-3N-BenzoylalanineCHEBI:71166CHEBI:71167RefChem:829068N-benzoylalanine, (beta-Ala)-218-601-3BZ-ALA-OHL-Alanine, N-benzoyl-(S)-2-Benzamidopropanoic acidBz-L-Ala-OH

Show more names

Nsc 43124BZ-ALANINEBZO-ALA-OHBENZOYL-ALA-OHEinecs 218-601-3BZ-ALA-OH USP/EP/BP

(S)-alpha-methylhippuric acid(2S)-2-benzamidopropanoic acid(2S)-2-(phenylformamido)propanoic acidMFCD00063128Benzoylalanin(2S)-2-(benzoylamino)propanoic acidHippuric acid, alpha-methyl-benzoyl-l-alanine

Database identifiers

CAS: 2198-64-3
PubChem CID: 709778
DTXSID: DTXSID40176394
ChEMBL: CHEMBL291475
ChEBI: CHEBI:71166
UNII: VV876AL4S2
EC Number: 218-601-3
Nikkaji: J95.761E

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 66.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 221

Experimental & physicochemical properties

Chemical ClassesBiological Agents -> Amino Acids and Derivatives

Physical DescriptionSolid; [Sigma-Aldrich MSDS]

Physicochemical properties

Melting point: 163 · 163-164℃
Boiling point: 148 · 148-151 °C
Density: 1.224 · 1.224
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
solubility: DMSO (Slightly), Ethanol (Slightly), Methanol (Slightly)
pka: 3.86 · 3.86±0.10(Predicted)
form: Solid
color: White to Off-White
optical activity: 39.3352 ° · 39.3352°(C=1.0033g/100ml CHCL3)
CAS DataBase Reference: 2198 · 2198-64-3(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
WGK Germany: 3 · 3
HS Code: 2924297099 · 2924297099

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
hs_code: 2924297099
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H332-H335
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses(S)-α-Methylhippuric Acid, can be used in the synthesis of various pharmaceutical and biologically active compounds. It is used in the synthesis of N-(ferrocenylmethyl amino acid) fluorinated benzene-carboxamide derivatives as potential anticancer agents.