4-[methyl-(4-methylsulfanyl-3-nitro-phenyl)carbonyl-amino]butanoic acid

Systemtic Name: 4-[methyl-(4-methylsulfanyl-3-nitro-phenyl)carbonyl-amino]butanoic acid Openeye Name: 4-[methyl-(4-methylsulfanyl-3-nitro-benzoyl)amino]butanoic acid CAS Name: 4-[methyl-[[4-(methylthio)-3-nitrophenyl]-oxomethyl]amino]butanoic acid IUPAC Name: 4-[methyl-(4-methylsulfanyl-3-nitrobenzoyl)amino]butanoic acid Traditional Name: 4-[methyl-[4-(methylthio)-3-nitro-benzoyl]amino]butyric acid Formula: C13H16N2O5S MolecularWeight: 312.34154

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H16N2O5S/c1-14(7-3-4-12(16)17)13(18)9-5-6-11(21-2)10(8-9)15(19)20/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)