methyl (2S)-2-[[3-(azepan-1-ylsulfonyl)-4-chloranyl-phenyl]carbonylamino]-4-methylsulfanyl-butanoate

Systemtic Name: methyl (2S)-2-[[3-(azepan-1-ylsulfonyl)-4-chloranyl-phenyl]carbonylamino]-4-methylsulfanyl-butanoate Openeye Name: methyl (2S)-2-[[3-(azepan-1-ylsulfonyl)-4-chloro-benzoyl]amino]-4-methylsulfanyl-butanoate CAS Name: (2S)-2-[[[3-(1-azepanylsulfonyl)-4-chlorophenyl]-oxomethyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]-4-methylsulfanylbutanoate Traditional Name: (2S)-2-[[3-(azepan-1-ylsulfonyl)-4-chloro-benzoyl]amino]-4-(methylthio)butyric acid methyl ester Formula: C19H27ClN2O5S2 MolecularWeight: 463.01108

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N2CCCCCC2

Isomeric SMILES

COC(=O)[C@H](CCSC)NC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N2CCCCCC2

InChI

InChI=1S/C19H27ClN2O5S2/c1-27-19(24)16(9-12-28-2)21-18(23)14-7-8-15(20)17(13-14)29(25,26)22-10-5-3-4-6-11-22/h7-8,13,16H,3-6,9-12H2,1-2H3,(H,21,23)/t16-/m0/s1