methyl 4-[2-[[4-methylsulfanyl-2-[(3-nitrophenyl)carbonylamino]butanoyl]amino]ethyl]benzoate

Systemtic Name: methyl 4-[2-[[4-methylsulfanyl-2-[(3-nitrophenyl)carbonylamino]butanoyl]amino]ethyl]benzoate Openeye Name: methyl 4-[2-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]ethyl]benzoate CAS Name: 4-[2-[[4-(methylthio)-2-[[(3-nitrophenyl)-oxomethyl]amino]-1-oxobutyl]amino]ethyl]benzoic acid methyl ester IUPAC Name: methyl 4-[2-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]ethyl]benzoate Traditional Name: 4-[2-[[4-(methylthio)-2-[(3-nitrobenzoyl)amino]butanoyl]amino]ethyl]benzoic acid methyl ester Formula: C22H25N3O6S MolecularWeight: 459.5154

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H25N3O6S/c1-31-22(28)16-8-6-15(7-9-16)10-12-23-21(27)19(11-13-32-2)24-20(26)17-4-3-5-18(14-17)25(29)30/h3-9,14,19H,10-13H2,1-2H3,(H,23,27)(H,24,26)