(2S)-2-[[4-(3-methyl-3-oxidanyl-but-1-ynyl)phenyl]carbonylamino]-3-(phenylmethylsulfanyl)propanoate

Systemtic Name: (2S)-2-[[4-(3-methyl-3-oxidanyl-but-1-ynyl)phenyl]carbonylamino]-3-(phenylmethylsulfanyl)propanoate Openeye Name: (2S)-3-benzylsulfanyl-2-[[4-(3-hydroxy-3-methyl-but-1-ynyl)benzoyl]amino]propanoate CAS Name: (2S)-2-[[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-oxomethyl]amino]-3-(phenylmethylthio)propanoate IUPAC Name: (2S)-3-benzylsulfanyl-2-[[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]propanoate Traditional Name: (2S)-3-(benzylthio)-2-[[4-(3-hydroxy-3-methyl-but-1-ynyl)benzoyl]amino]propionate Formula: C22H22NO4S- MolecularWeight: 396.47938

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C#CC1=CC=C(C=C1)C(=O)NC(CSCC2=CC=CC=C2)C(=O)[O-])O

Isomeric SMILES

CC(C)(C#CC1=CC=C(C=C1)C(=O)N[C@H](CSCC2=CC=CC=C2)C(=O)[O-])O

InChI

InChI=1S/C22H23NO4S/c1-22(2,27)13-12-16-8-10-18(11-9-16)20(24)23-19(21(25)26)15-28-14-17-6-4-3-5-7-17/h3-11,19,27H,14-15H2,1-2H3,(H,23,24)(H,25,26)/p-1/t19-/m1/s1