4-[methyl-(5-methylsulfanyl-2-nitro-phenyl)carbonyl-amino]butanoic acid

Systemtic Name: 4-[methyl-(5-methylsulfanyl-2-nitro-phenyl)carbonyl-amino]butanoic acid Openeye Name: 4-[methyl-(5-methylsulfanyl-2-nitro-benzoyl)amino]butanoic acid CAS Name: 4-[methyl-[[5-(methylthio)-2-nitrophenyl]-oxomethyl]amino]butanoic acid IUPAC Name: 4-[methyl-(5-methylsulfanyl-2-nitrobenzoyl)amino]butanoic acid Traditional Name: 4-[methyl-[5-(methylthio)-2-nitro-benzoyl]amino]butyric acid Formula: C13H16N2O5S MolecularWeight: 312.34154

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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