[2-[(2-cyano-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] (2S)-2-benzamido-3-methyl-butanoate

Systemtic Name: [2-[(2-cyano-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] (2S)-2-benzamido-3-methyl-butanoate Openeye Name: [2-(2-cyano-4-nitro-anilino)-2-oxo-ethyl] (2S)-2-benzamido-3-methyl-butanoate CAS Name: (2S)-2-benzamido-3-methylbutanoic acid [2-(2-cyano-4-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyano-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate Traditional Name: (2S)-2-benzamido-3-methyl-butyric acid [2-(2-cyano-4-nitro-anilino)-2-keto-ethyl] ester Formula: C21H20N4O6 MolecularWeight: 424.4067

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)OCC(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])C#N)NC(=O)C2=CC=CC=C2

Isomeric SMILES

CC(C)[C@@H](C(=O)OCC(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])C#N)NC(=O)C2=CC=CC=C2

InChI

InChI=1S/C21H20N4O6/c1-13(2)19(24-20(27)14-6-4-3-5-7-14)21(28)31-12-18(26)23-17-9-8-16(25(29)30)10-15(17)11-22/h3-10,13,19H,12H2,1-2H3,(H,23,26)(H,24,27)/t19-/m0/s1