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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCCC1=CC=CC=C1)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

C[C@@H](C(=O)NCCC1=CC=CC=C1)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C19H20N2O5S/c1-13(18(22)20-11-10-14-6-4-3-5-7-14)26-19(23)15-8-9-17(27-2)16(12-15)21(24)25/h3-9,12-13H,10-11H2,1-2H3,(H,20,22)/t13-/m0/s1