2-[[2-(3-methyl-3-oxidanyl-but-1-ynyl)phenyl]carbonylamino]-3-(phenylmethylsulfanyl)propanoic acid

Systemtic Name: 2-[[2-(3-methyl-3-oxidanyl-but-1-ynyl)phenyl]carbonylamino]-3-(phenylmethylsulfanyl)propanoic acid Openeye Name: 3-benzylsulfanyl-2-[[2-(3-hydroxy-3-methyl-but-1-ynyl)benzoyl]amino]propanoic acid CAS Name: 2-[[[2-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-oxomethyl]amino]-3-(phenylmethylthio)propanoic acid IUPAC Name: 3-benzylsulfanyl-2-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]propanoic acid Traditional Name: 3-(benzylthio)-2-[[2-(3-hydroxy-3-methyl-but-1-ynyl)benzoyl]amino]propionic acid Formula: C22H23NO4S MolecularWeight: 397.48732

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C#CC1=CC=CC=C1C(=O)NC(CSCC2=CC=CC=C2)C(=O)O)O

Isomeric SMILES

CC(C)(C#CC1=CC=CC=C1C(=O)NC(CSCC2=CC=CC=C2)C(=O)O)O

InChI

InChI=1S/C22H23NO4S/c1-22(2,27)13-12-17-10-6-7-11-18(17)20(24)23-19(21(25)26)15-28-14-16-8-4-3-5-9-16/h3-11,19,27H,14-15H2,1-2H3,(H,23,24)(H,25,26)