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CHEBI:91508 - 2-[[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]amino]acetic acid (phenylmethyl) ester

ChEBI IDCHEBI:91508
ChEBI Name2-[[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]amino]acetic acid (phenylmethyl) ester
Stars
Last Modified22 February 2017
DownloadsMolfile
FormulaC21H23NO4S
Net Charge0
Average Mass385.485
Monoisotopic Mass385.13478
SMILESCC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)
InChIKeyODUOJXZPIYUATO-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
2-[[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]amino]acetic acid (phenylmethyl) ester (CHEBI:91508) is a N-acyl-amino acid (CHEBI:51569)
Synonyms  Source
redotilDrugCentral
cadotrilDrugCentral
acetorphanDrugCentral
ecadotrilDrugCentral
Manual XrefsDatabases
LSM-1286LINCS
60DrugCentral
Registry NumbersSources
CAS:81110-73-8DrugCentral