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

Systemtic Name: [2-oxidanylidene-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] ester IUPAC Name: [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-keto-2-[[(1R)-1-phenylbutyl]amino]ethyl] ester Formula: C20H22N2O5S MolecularWeight: 402.46408

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H22N2O5S/c1-3-7-16(14-8-5-4-6-9-14)21-19(23)13-27-20(24)15-10-11-18(28-2)17(12-15)22(25)26/h4-6,8-12,16H,3,7,13H2,1-2H3,(H,21,23)/t16-/m1/s1