[2-(azepan-1-yl)-2-oxidanylidene-ethyl] (2S)-2-[(2-chloranyl-5-nitro-phenyl)carbonylamino]-3-methyl-butanoate

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] (2S)-2-[(2-chloranyl-5-nitro-phenyl)carbonylamino]-3-methyl-butanoate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] (2S)-2-[(2-chloro-5-nitro-benzoyl)amino]-3-methyl-butanoate CAS Name: (2S)-2-[[(2-chloro-5-nitrophenyl)-oxomethyl]amino]-3-methylbutanoic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] (2S)-2-[(2-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate Traditional Name: (2S)-2-[(2-chloro-5-nitro-benzoyl)amino]-3-methyl-butyric acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C20H26ClN3O6 MolecularWeight: 439.88994

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)OCC(=O)N1CCCCCC1)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl

Isomeric SMILES

CC(C)[C@@H](C(=O)OCC(=O)N1CCCCCC1)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl

InChI

InChI=1S/C20H26ClN3O6/c1-13(2)18(20(27)30-12-17(25)23-9-5-3-4-6-10-23)22-19(26)15-11-14(24(28)29)7-8-16(15)21/h7-8,11,13,18H,3-6,9-10,12H2,1-2H3,(H,22,26)/t18-/m0/s1