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

Systemtic Name: methyl (2S)-2-[[4-(azepan-1-yl)-3-nitro-phenyl]carbonylamino]-4-methylsulfanyl-butanoate Openeye Name: methyl (2S)-2-[[4-(azepan-1-yl)-3-nitro-benzoyl]amino]-4-methylsulfanyl-butanoate CAS Name: (2S)-2-[[[4-(1-azepanyl)-3-nitrophenyl]-oxomethyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]-4-methylsulfanylbutanoate Traditional Name: (2S)-2-[[4-(azepan-1-yl)-3-nitro-benzoyl]amino]-4-(methylthio)butyric acid methyl ester Formula: C19H27N3O5S MolecularWeight: 409.49978

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC(=O)C1=CC(=C(C=C1)N2CCCCCC2)[N+](=O)[O-]

Isomeric SMILES

COC(=O)[C@H](CCSC)NC(=O)C1=CC(=C(C=C1)N2CCCCCC2)[N+](=O)[O-]

InChI

InChI=1S/C19H27N3O5S/c1-27-19(24)15(9-12-28-2)20-18(23)14-7-8-16(17(13-14)22(25)26)21-10-5-3-4-6-11-21/h7-8,13,15H,3-6,9-12H2,1-2H3,(H,20,23)/t15-/m0/s1