[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxidanylidene-propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxidanylidene-propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [(1R)-2-[2-(4-methoxyphenyl)ethylamino]-1-methyl-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [(1R)-2-keto-2-[2-(4-methoxyphenyl)ethylamino]-1-methyl-ethyl] ester Formula: C20H22N2O6S MolecularWeight: 418.46348

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H22N2O6S/c1-13(19(23)21-11-10-14-4-7-16(27-2)8-5-14)28-20(24)15-6-9-18(29-3)17(12-15)22(25)26/h4-9,12-13H,10-11H2,1-3H3,(H,21,23)/t13-/m1/s1