[(2S)-1-[(4-methylphenyl)amino]-1-oxidanylidene-propan-2-yl] 3-nitrobenzoate

Systemtic Name: [(2S)-1-[(4-methylphenyl)amino]-1-oxidanylidene-propan-2-yl] 3-nitrobenzoate Openeye Name: [(1S)-1-methyl-2-(4-methylanilino)-2-oxo-ethyl] 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid [(1S)-2-keto-1-methyl-2-(p-toluidino)ethyl] ester Formula: C17H16N2O5 MolecularWeight: 328.31934

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H16N2O5/c1-11-6-8-14(9-7-11)18-16(20)12(2)24-17(21)13-4-3-5-15(10-13)19(22)23/h3-10,12H,1-2H3,(H,18,20)/t12-/m0/s1