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

Systemtic Name: 3-[[4-[[4-(3-methylbutylsulfanyl)-3-nitro-phenyl]carbonylamino]phenyl]sulfonylamino]propanoic acid Openeye Name: 3-[[4-[(4-isopentylsulfanyl-3-nitro-benzoyl)amino]phenyl]sulfonylamino]propanoic acid CAS Name: 3-[[4-[[[4-(3-methylbutylthio)-3-nitrophenyl]-oxomethyl]amino]phenyl]sulfonylamino]propanoic acid IUPAC Name: 3-[[4-[[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]amino]phenyl]sulfonylamino]propanoic acid Traditional Name: 3-[[4-[[4-(isoamylthio)-3-nitro-benzoyl]amino]phenyl]sulfonylamino]propionic acid Formula: C21H25N3O7S2 MolecularWeight: 495.5691

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCSC1=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)CCSC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NCCC(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C21H25N3O7S2/c1-14(2)10-12-32-19-8-3-15(13-18(19)24(28)29)21(27)23-16-4-6-17(7-5-16)33(30,31)22-11-9-20(25)26/h3-8,13-14,22H,9-12H2,1-2H3,(H,23,27)(H,25,26)