dimethyl 2-[[(4-nitrophenyl)-(phenylmethylsulfanyl)methyl]amino]propanedioate

Systemtic Name: dimethyl 2-[[(4-nitrophenyl)-(phenylmethylsulfanyl)methyl]amino]propanedioate Openeye Name: dimethyl 2-[[benzylsulfanyl-(4-nitrophenyl)methyl]amino]propanedioate CAS Name: 2-[[(4-nitrophenyl)-(phenylmethylthio)methyl]amino]propanedioic acid dimethyl ester IUPAC Name: dimethyl 2-[[benzylsulfanyl-(4-nitrophenyl)methyl]amino]propanedioate Traditional Name: 2-[[(benzylthio)-(4-nitrophenyl)methyl]amino]malonic acid dimethyl ester Formula: C19H20N2O6S MolecularWeight: 404.4369

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(C(=O)OC)NC(C1=CC=C(C=C1)[N+](=O)[O-])SCC2=CC=CC=C2

Isomeric SMILES

COC(=O)C(C(=O)OC)NC(C1=CC=C(C=C1)[N+](=O)[O-])SCC2=CC=CC=C2

InChI

InChI=1S/C19H20N2O6S/c1-26-18(22)16(19(23)27-2)20-17(28-12-13-6-4-3-5-7-13)14-8-10-15(11-9-14)21(24)25/h3-11,16-17,20H,12H2,1-2H3