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CHEBI:165871 - N-AcetylCilastatin

ChEBI IDCHEBI:165871
ChEBI NameN-AcetylCilastatin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H28N2O6S
Net Charge0
Average Mass400.497
Monoisotopic Mass400.16681
SMILESCC(=O)N[C@H](CSCCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C18H28N2O6S/c1-11(21)19-14(17(25)26)10-27-8-6-4-5-7-13(16(23)24)20-15(22)12-9-18(12,2)3/h7,12,14H,4-6,8-10H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/b13-7-/t12-,14-/m1/s1
InChIKeySEQPPJZLZIXXRN-FZKSUDTASA-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)
N-AcetylCilastatin (CHEBI:165871) is a N-acyl-amino acid (CHEBI:51569)
IUPAC Name 
(Z)-7-[(2S)-2-acetamido-2-carboxyethyl]sulanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid
Manual XrefsDatabases
4943047ChemSpider
Registry NumbersSources
CAS:94388-32-6ChemIDplus