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

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ChEBI Name 2-[[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]amino]acetic acid (phenylmethyl) ester
ChEBI ID CHEBI:91508
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C21H23NO4S
Net Charge 0
Average Mass 385.478
Monoisotopic Mass 385.13478
InChI InChI=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)
InChIKey ODUOJXZPIYUATO-UHFFFAOYSA-N
SMILES CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC2=CC=CC=C2
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 2-[[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]amino]acetic acid (phenylmethyl) ester (CHEBI:91508) is a N-acyl-amino acid (CHEBI:51569)
Synonyms Sources
acetorphan DrugCentral
cadotril DrugCentral
ecadotril DrugCentral
redotil DrugCentral
Manual Xrefs Databases
60 DrugCentral
LSM-1286 LINCS
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Registry Number Type Source
81110-73-8 CAS Registry Number DrugCentral
Last Modified
22 February 2017