3-[[4-[[4-(2-methylpropylsulfanyl)-3-nitro-phenyl]carbonylamino]phenyl]sulfonylamino]propanoic acid

Systemtic Name: 3-[[4-[[4-(2-methylpropylsulfanyl)-3-nitro-phenyl]carbonylamino]phenyl]sulfonylamino]propanoic acid Openeye Name: 3-[[4-[(4-isobutylsulfanyl-3-nitro-benzoyl)amino]phenyl]sulfonylamino]propanoic acid CAS Name: 3-[[4-[[[4-(2-methylpropylthio)-3-nitrophenyl]-oxomethyl]amino]phenyl]sulfonylamino]propanoic acid IUPAC Name: 3-[[4-[[4-(2-methylpropylsulfanyl)-3-nitrobenzoyl]amino]phenyl]sulfonylamino]propanoic acid Traditional Name: 3-[[4-[[4-(isobutylthio)-3-nitro-benzoyl]amino]phenyl]sulfonylamino]propionic acid Formula: C20H23N3O7S2 MolecularWeight: 481.54252

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CSC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NCCC(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC(C)CSC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NCCC(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C20H23N3O7S2/c1-13(2)12-31-18-8-3-14(11-17(18)23(27)28)20(26)22-15-4-6-16(7-5-15)32(29,30)21-10-9-19(24)25/h3-8,11,13,21H,9-10,12H2,1-2H3,(H,22,26)(H,24,25)