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

Systemtic Name: [(2S)-1-[(4-methylphenyl)methylamino]-1-oxidanylidene-propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [(1S)-1-methyl-2-oxo-2-(p-tolylmethylamino)ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [(1S)-2-keto-1-methyl-2-[(4-methylbenzyl)amino]ethyl] ester Formula: C19H20N2O5S MolecularWeight: 388.4375

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H20N2O5S/c1-12-4-6-14(7-5-12)11-20-18(22)13(2)26-19(23)15-8-9-17(27-3)16(10-15)21(24)25/h4-10,13H,11H2,1-3H3,(H,20,22)/t13-/m0/s1