EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:61224 - benzylpenillamine

ChEBI IDCHEBI:61224
ChEBI Namebenzylpenillamine
Stars
DefinitionA monocarboxylic acid that is D-penicillamine in which the amino group has been replaced by a consisting 2-benzyl-1H-imidazol-1-yl moiety.
Last Modified9 February 2017
SubmitterSteve
DownloadsMolfile
FormulaC15H18N2O2S
Net Charge0
Average Mass290.388
Monoisotopic Mass290.10890
SMILESCC(C)(S)[C@H](C(=O)O)n1ccnc1Cc1ccccc1
InChIInChI=1S/C15H18N2O2S/c1-15(2,20)13(14(18)19)17-9-8-16-12(17)10-11-6-4-3-5-7-11/h3-9,13,20H,10H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyGKKMZZILRVHLJN-ZDUSSCGKSA-N
Roles Classification
Chemical Roles:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
benzylpenillamine (CHEBI:61224) has functional parent D-penicillamine (CHEBI:7959)
benzylpenillamine (CHEBI:61224) is a imidazoles (CHEBI:24780)
benzylpenillamine (CHEBI:61224) is a monocarboxylic acid (CHEBI:25384)
benzylpenillamine (CHEBI:61224) is a non-proteinogenic α-amino acid (CHEBI:83925)
benzylpenillamine (CHEBI:61224) is a thiol (CHEBI:29256)
IUPAC Name 
(2S)-2-(2-benzyl-1H-imidazol-1-yl)-3-methyl-3-sulfanylbutanoic acid
Synonym  Source
D-benzylpenillamineChEBI
Registry NumbersSources
Reaxys:87115Reaxys
Citations