4-(Phenylmethyl) hydrogen L-aspartate

HCID 101186

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Basic information

CAS: 2177-63-1
Standard SMILES: N[C@@H](CC(=O)OCc1ccccc1)C(=O)O
InChIKey: VGALFAWDSNRXJK-VIFPVBQESA-N
Molecular formula: C11H13NO4
Average molar mass: 223.22 g/mol
Monoisotopic mass: 223.0844579

Overview

L-aspartic acid beta-benzyl ester is an aspartic acid derivative.

Names & identifiers

Preferred name: 4-(Phenylmethyl) hydrogen L-aspartate
IUPAC: (2S)-2-amino-4-oxo-4-phenylmethoxybutanoic acid
English name: POLY-BETA-BENZYL L-ASPARTATE
Molecular formula: C11H13NO4
Molecular weight: 223.22522

Names & synonyms

4-(Phenylmethyl) hydrogen L-aspartateDTXSID101347319RefChem:516617DTXCID501776031H-Asp(OBzl)-OH2177-63-1L-Aspartic acid 4-benzyl esterL-Aspartic acid beta-benzyl ester4-Benzyl L-Aspartate(2S)-2-amino-4-oxo-4-phenylmethoxybutanoic acidbeta-Benzyl L-aspartateMFCD00037208

Show more names

POLY-B-BENZYL L-ASPARTATEpoly-β-benzyl-l-aspartatepoly-beta-benzyl-aspartatePOLY-BETA-BENZYL L-ASPARTATEbeta-benzyl-L-aspartate homopolymerPOLY-B-BENZYL L-ASPARTATE*MOL WT 5000-15 000POLY-B-BENZYL L-ASPARTATE*MOL WT 15000-5 0000poly-B-benzyl L-aspartate*mol wt 50000-100000

(S)-2-Amino-4-(benzyloxy)-4-oxobutanoic acid(2S)-2-amino-4-(benzyloxy)-4-oxobutanoic acidL-Aspartic acid |A-benzyl esterL-Aspartic acid 4-O-benzyl esterZJ9URQ9GF6.BETA.-BENZYL ASPARTATE(2S)-2-azaniumyl-4-oxo-4-phenylmethoxybutanoateAKOS015924123

Database identifiers

CAS: 2177-63-1、25248-99-1
PubChem CID: 101186
DTXSID: DTXSID101347319
ChEMBL: CHEMBL4077582
ChEBI: CHEBI:167842
UNII: ZJ9URQ9GF6
EC Number: 218-541-8
Nikkaji: J299.144F

Properties

Computed structural properties

XLogP: -2
Topological polar surface area: 89.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 16
Formal charge: 0
Complexity: 248

Physicochemical properties

storage temp.: 20 °C · −20°C
WGK Germany: 3 · 3

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.

Warning

H315 (33.3%): 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)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.