methyl 4-methylsulfanyl-2-[[5-nitro-2-(phenylmethyl)phenyl]carbonylamino]butanoate

Systemtic Name: methyl 4-methylsulfanyl-2-[[5-nitro-2-(phenylmethyl)phenyl]carbonylamino]butanoate Openeye Name: methyl 2-[(2-benzyl-5-nitro-benzoyl)amino]-4-methylsulfanyl-butanoate CAS Name: 4-(methylthio)-2-[[[5-nitro-2-(phenylmethyl)phenyl]-oxomethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 2-[(2-benzyl-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoate Traditional Name: 2-[(2-benzyl-5-nitro-benzoyl)amino]-4-(methylthio)butyric acid methyl ester Formula: C20H22N2O5S MolecularWeight: 402.46408

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])CC2=CC=CC=C2

Isomeric SMILES

COC(=O)C(CCSC)NC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])CC2=CC=CC=C2

InChI

InChI=1S/C20H22N2O5S/c1-27-20(24)18(10-11-28-2)21-19(23)17-13-16(22(25)26)9-8-15(17)12-14-6-4-3-5-7-14/h3-9,13,18H,10-12H2,1-2H3,(H,21,23)