[4-[bis(fluoranyl)methoxy]-5-methoxy-2-nitro-phenyl]methyl (2S)-2-benzamido-4-methylsulfanyl-butanoate

Systemtic Name: [4-[bis(fluoranyl)methoxy]-5-methoxy-2-nitro-phenyl]methyl (2S)-2-benzamido-4-methylsulfanyl-butanoate Openeye Name: [4-(difluoromethoxy)-5-methoxy-2-nitro-phenyl]methyl (2S)-2-benzamido-4-methylsulfanyl-butanoate CAS Name: (2S)-2-benzamido-4-(methylthio)butanoic acid [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl ester IUPAC Name: [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl (2S)-2-benzamido-4-methylsulfanylbutanoate Traditional Name: (2S)-2-benzamido-4-(methylthio)butyric acid [4-(difluoromethoxy)-5-methoxy-2-nitro-benzyl] ester Formula: C21H22F2N2O7S MolecularWeight: 484.470386

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)COC(=O)C(CCSC)NC(=O)C2=CC=CC=C2)[N+](=O)[O-])OC(F)F

Isomeric SMILES

COC1=C(C=C(C(=C1)COC(=O)[C@H](CCSC)NC(=O)C2=CC=CC=C2)[N+](=O)[O-])OC(F)F

InChI

InChI=1S/C21H22F2N2O7S/c1-30-17-10-14(16(25(28)29)11-18(17)32-21(22)23)12-31-20(27)15(8-9-33-2)24-19(26)13-6-4-3-5-7-13/h3-7,10-11,15,21H,8-9,12H2,1-2H3,(H,24,26)/t15-/m0/s1