[2-[[(2R)-butan-2-yl]amino]-2-oxidanylidene-ethyl] 4-(4-methylphenyl)sulfanyl-3-nitro-benzoate

Systemtic Name: [2-[[(2R)-butan-2-yl]amino]-2-oxidanylidene-ethyl] 4-(4-methylphenyl)sulfanyl-3-nitro-benzoate Openeye Name: [2-[[(1R)-1-methylpropyl]amino]-2-oxo-ethyl] 3-nitro-4-(p-tolylsulfanyl)benzoate CAS Name: 4-[(4-methylphenyl)thio]-3-nitrobenzoic acid [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-(4-methylphenyl)sulfanyl-3-nitrobenzoate Traditional Name: 3-nitro-4-(p-tolylthio)benzoic acid [2-keto-2-[[(1R)-1-methylpropyl]amino]ethyl] ester Formula: C20H22N2O5S MolecularWeight: 402.46408

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)NC(=O)COC(=O)C1=CC(=C(C=C1)SC2=CC=C(C=C2)C)[N+](=O)[O-]

Isomeric SMILES

CC[C@@H](C)NC(=O)COC(=O)C1=CC(=C(C=C1)SC2=CC=C(C=C2)C)[N+](=O)[O-]

InChI

InChI=1S/C20H22N2O5S/c1-4-14(3)21-19(23)12-27-20(24)15-7-10-18(17(11-15)22(25)26)28-16-8-5-13(2)6-9-16/h5-11,14H,4,12H2,1-3H3,(H,21,23)/t14-/m1/s1