(2R)-2-(((benzyloxy)carbonyl)amino)butanedioic acid

HCID 5289152CAS 78663-07-7

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O
InChIKey: XYXYXSKSTZAEJW-SECBINFHSA-N
Molecular formula: C12H13NO6
Average molar mass: 267.23 g/mol

Names & identifiers

Preferred name: (2R)-2-(((benzyloxy)carbonyl)amino)butanedioic acid
IUPAC: (2R)-2-(phenylmethoxycarbonylamino)butanedioic acid

Names & synonyms

(2R)-2-{[(benzyloxy)carbonyl]amino}butanedioic acid(2R)-2-(((benzyloxy)carbonyl)amino)butanedioic acidRefChem:396919679-598-6Z-D-Asp-OH78663-07-7N-Cbz-D-aspartic AcidN-Benzyloxycarbonyl-D-aspartic acidN-Carbobenzoxy-D-aspartic AcidCBZ-D-ASPARTIC ACIDCbz-D-Asp-OHMFCD00063182

Show more names

D-ASPARTIC ACID, N-[(PHENYLMETHOXY)CARBONYL]-N-CARBOBENZYLOXY-D-ASPARTIC ACIDN-(benzyloxycarbonyl)-D-aspartic acid(2R)-2-(phenylmethoxycarbonylamino)butanedioic acidSCHEMBL376886BDBM36138D-N-(Benzyloxycarbonyl)aspartic acidBENZYLOXYCARBONYL-D-ASPARTIC ACID

Database identifiers

CAS: 78663-07-7
PubChem CID: 5289152
UNII: BEU666A6WD
EC Number: 679-598-6
Nikkaji: J191.747A

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 113 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 6
Rotatable bonds: 7
Heavy atoms: 19
Formal charge: 0
Complexity: 337

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)

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