[2-(azepan-1-yl)-2-oxidanylidene-ethyl] (2R)-2-[(4-chlorophenyl)carbonylamino]-4-methylsulfanyl-butanoate

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] (2R)-2-[(4-chlorophenyl)carbonylamino]-4-methylsulfanyl-butanoate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanyl-butanoate CAS Name: (2R)-2-[[(4-chlorophenyl)-oxomethyl]amino]-4-(methylthio)butanoic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate Traditional Name: (2R)-2-[(4-chlorobenzoyl)amino]-4-(methylthio)butyric acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C20H27ClN2O4S MolecularWeight: 426.95738

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)OCC(=O)N1CCCCCC1)NC(=O)C2=CC=C(C=C2)Cl

Isomeric SMILES

CSCC[C@H](C(=O)OCC(=O)N1CCCCCC1)NC(=O)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C20H27ClN2O4S/c1-28-13-10-17(22-19(25)15-6-8-16(21)9-7-15)20(26)27-14-18(24)23-11-4-2-3-5-12-23/h6-9,17H,2-5,10-14H2,1H3,(H,22,25)/t17-/m1/s1