methyl (2S)-2-[[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]carbonylamino]-4-methylsulfanyl-butanoate

Systemtic Name: methyl (2S)-2-[[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]carbonylamino]-4-methylsulfanyl-butanoate Openeye Name: methyl (2S)-2-[[1-(4-cyanophenyl)sulfonylpiperidine-4-carbonyl]amino]-4-methylsulfanyl-butanoate CAS Name: (2S)-2-[[[1-(4-cyanophenyl)sulfonyl-4-piperidinyl]-oxomethyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[1-(4-cyanophenyl)sulfonylpiperidine-4-carbonyl]amino]-4-methylsulfanylbutanoate Traditional Name: (2S)-2-[[1-(4-cyanophenyl)sulfonylisonipecotoyl]amino]-4-(methylthio)butyric acid methyl ester Formula: C19H25N3O5S2 MolecularWeight: 439.5489

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C#N

Isomeric SMILES

COC(=O)[C@H](CCSC)NC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C#N

InChI

InChI=1S/C19H25N3O5S2/c1-27-19(24)17(9-12-28-2)21-18(23)15-7-10-22(11-8-15)29(25,26)16-5-3-14(13-20)4-6-16/h3-6,15,17H,7-12H2,1-2H3,(H,21,23)/t17-/m0/s1