EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:120413 - (2S)-2-[[(3,5-dimethoxyphenyl)-oxomethyl]amino]-3-methylbutanoic acid [2-[(3-cyano-2-thiophenyl)amino]-2-oxoethyl] ester

ChEBI IDCHEBI:120413
ChEBI Name(2S)-2-[[(3,5-dimethoxyphenyl)-oxomethyl]amino]-3-methylbutanoic acid [2-[(3-cyano-2-thiophenyl)amino]-2-oxoethyl] ester
Stars
DownloadsMolfile
FormulaC21H23N3O6S
Net Charge0
Average Mass445.497
Monoisotopic Mass445.13076
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2sccc2C#N)C(C)C)c1
InChIInChI=1S/C21H23N3O6S/c1-12(2)18(24-19(26)14-7-15(28-3)9-16(8-14)29-4)21(27)30-11-17(25)23-20-13(10-22)5-6-31-20/h5-9,12,18H,11H2,1-4H3,(H,23,25)(H,24,26)/t18-/m0/s1
InChIKeyZFQXMQVJWYPPEU-SFHVURJKSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
(2S)-2-[[(3,5-dimethoxyphenyl)-oxomethyl]amino]-3-methylbutanoic acid [2-[(3-cyano-2-thiophenyl)amino]-2-oxoethyl] ester (CHEBI:120413) is a depsipeptide (CHEBI:23643)
Manual XrefsDatabases
LSM-31856LINCS