2-methoxy-5-[[[4-(3-methylbutylsulfanyl)-3-nitro-phenyl]carbonylamino]methyl]benzoic acid

Systemtic Name: 2-methoxy-5-[[[4-(3-methylbutylsulfanyl)-3-nitro-phenyl]carbonylamino]methyl]benzoic acid Openeye Name: 5-[[(4-isopentylsulfanyl-3-nitro-benzoyl)amino]methyl]-2-methoxy-benzoic acid CAS Name: 2-methoxy-5-[[[[4-(3-methylbutylthio)-3-nitrophenyl]-oxomethyl]amino]methyl]benzoic acid IUPAC Name: 2-methoxy-5-[[[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]amino]methyl]benzoic acid Traditional Name: 5-[[[4-(isoamylthio)-3-nitro-benzoyl]amino]methyl]-2-methoxy-benzoic acid Formula: C21H24N2O6S MolecularWeight: 432.49006

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCSC1=C(C=C(C=C1)C(=O)NCC2=CC(=C(C=C2)OC)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC(C)CCSC1=C(C=C(C=C1)C(=O)NCC2=CC(=C(C=C2)OC)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C21H24N2O6S/c1-13(2)8-9-30-19-7-5-15(11-17(19)23(27)28)20(24)22-12-14-4-6-18(29-3)16(10-14)21(25)26/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,22,24)(H,25,26)