3-[(4-methylsulfanyl-3-nitro-phenyl)carbonylamino]butanoic acid

Systemtic Name: 3-[(4-methylsulfanyl-3-nitro-phenyl)carbonylamino]butanoic acid Openeye Name: 3-[(4-methylsulfanyl-3-nitro-benzoyl)amino]butanoic acid CAS Name: 3-[[[4-(methylthio)-3-nitrophenyl]-oxomethyl]amino]butanoic acid IUPAC Name: 3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]butanoic acid Traditional Name: 3-[[4-(methylthio)-3-nitro-benzoyl]amino]butyric acid Formula: C12H14N2O5S MolecularWeight: 298.31496

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC(=O)O)NC(=O)C1=CC(=C(C=C1)SC)[N+](=O)[O-]

Isomeric SMILES

CC(CC(=O)O)NC(=O)C1=CC(=C(C=C1)SC)[N+](=O)[O-]

InChI

InChI=1S/C12H14N2O5S/c1-7(5-11(15)16)13-12(17)8-3-4-10(20-2)9(6-8)14(18)19/h3-4,6-7H,5H2,1-2H3,(H,13,17)(H,15,16)