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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H22N2O5S/c1-3-14(15-7-5-4-6-8-15)12-21-19(23)13-27-20(24)16-9-10-18(28-2)17(11-16)22(25)26/h4-11,14H,3,12-13H2,1-2H3,(H,21,23)/t14-/m0/s1