[(2S)-1-[(4-methylphenyl)amino]-1-oxidanylidene-propan-2-yl] 4-(cyclopropylamino)-3-nitro-benzoate

Systemtic Name: [(2S)-1-[(4-methylphenyl)amino]-1-oxidanylidene-propan-2-yl] 4-(cyclopropylamino)-3-nitro-benzoate Openeye Name: [(1S)-1-methyl-2-(4-methylanilino)-2-oxo-ethyl] 4-(cyclopropylamino)-3-nitro-benzoate CAS Name: 4-(cyclopropylamino)-3-nitrobenzoic acid [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate Traditional Name: 4-(cyclopropylamino)-3-nitro-benzoic acid [(1S)-2-keto-1-methyl-2-(p-toluidino)ethyl] ester Formula: C20H21N3O5 MolecularWeight: 383.39784

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)NC(=O)C(C)OC(=O)C2=CC(=C(C=C2)NC3CC3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)NC(=O)[C@H](C)OC(=O)C2=CC(=C(C=C2)NC3CC3)[N+](=O)[O-]

InChI

InChI=1S/C20H21N3O5/c1-12-3-6-16(7-4-12)22-19(24)13(2)28-20(25)14-5-10-17(21-15-8-9-15)18(11-14)23(26)27/h3-7,10-11,13,15,21H,8-9H2,1-2H3,(H,22,24)/t13-/m0/s1