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CHEBI:55472 - benzylpenicilloyl-butylamine

ChEBI IDCHEBI:55472
ChEBI Namebenzylpenicilloyl-butylamine
Stars
DefinitionAn amide formed between benzylpenicillin and butylamine.
Last Modified8 July 2021
Submitterzjosephs
DownloadsMolfile
FormulaC20H29N3O4S
Net Charge0
Average Mass407.536
Monoisotopic Mass407.18788
SMILES[H][C@@]1([C@H](NC(=O)Cc2ccccc2)C(=O)NCCCC)N[C@@H](C(=O)O)C(C)(C)S1
InChIInChI=1S/C20H29N3O4S/c1-4-5-11-21-17(25)15(18-23-16(19(26)27)20(2,3)28-18)22-14(24)12-13-9-7-6-8-10-13/h6-10,15-16,18,23H,4-5,11-12H2,1-3H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+,18-/m1/s1
InChIKeyQRLSGQYOHPQEPE-SOLBZPMBSA-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)
benzylpenicilloyl-butylamine (CHEBI:55472) has functional parent benzylpenicillin (CHEBI:18208)
benzylpenicilloyl-butylamine (CHEBI:55472) is a monocarboxylic acid amide (CHEBI:29347)
benzylpenicilloyl-butylamine (CHEBI:55472) is a thiazolidinemonocarboxylic acid (CHEBI:48875)
benzylpenicilloyl-butylamine (CHEBI:55472) is conjugate acid of benzylpenicilloyl-butylamine(1−) (CHEBI:176775)
Incoming Relation(s)
benzylpenicilloyl-butylamine(1−) (CHEBI:176775) is conjugate base of benzylpenicilloyl-butylamine (CHEBI:55472)
IUPAC Name 
(2R,4S)-2-{(1R)-2-(butylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Synonyms  Source
BPO-BAChEBI
BPO-butylamineChEBI
benzylpenicilloyl butylamineChEBI
(5R,6R)-Bu-BPOChEBI
Citations