[2-[[(2R)-2-cyano-3-methyl-butan-2-yl]amino]-2-oxidanylidene-ethyl] 3-nitro-4-phenylazanyl-benzoate

Systemtic Name: [2-[[(2R)-2-cyano-3-methyl-butan-2-yl]amino]-2-oxidanylidene-ethyl] 3-nitro-4-phenylazanyl-benzoate Openeye Name: [2-[[(1R)-1-cyano-1,2-dimethyl-propyl]amino]-2-oxo-ethyl] 4-anilino-3-nitro-benzoate CAS Name: 4-anilino-3-nitrobenzoic acid [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-anilino-3-nitrobenzoate Traditional Name: 4-anilino-3-nitro-benzoic acid [2-[[(1R)-1-cyano-1,2-dimethyl-propyl]amino]-2-keto-ethyl] ester Formula: C21H22N4O5 MolecularWeight: 410.42318

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C)(C#N)NC(=O)COC(=O)C1=CC(=C(C=C1)NC2=CC=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CC(C)[C@](C)(C#N)NC(=O)COC(=O)C1=CC(=C(C=C1)NC2=CC=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C21H22N4O5/c1-14(2)21(3,13-22)24-19(26)12-30-20(27)15-9-10-17(18(11-15)25(28)29)23-16-7-5-4-6-8-16/h4-11,14,23H,12H2,1-3H3,(H,24,26)/t21-/m0/s1