[2-oxidanylidene-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methylsulfanyl-3-nitro-benzoate

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H20N2O5S/c1-13(14-6-4-3-5-7-14)11-20-18(22)12-26-19(23)15-8-9-17(27-2)16(10-15)21(24)25/h3-10,13H,11-12H2,1-2H3,(H,20,22)/t13-/m1/s1