[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H20N2O5S/c1-13(14-7-5-4-6-8-14)20(2)18(22)12-26-19(23)15-9-10-17(27-3)16(11-15)21(24)25/h4-11,13H,12H2,1-3H3/t13-/m1/s1