3-methyl-2-[(4-methylsulfanyl-3-nitro-phenyl)carbonylamino]butanoic acid

Systemtic Name: 3-methyl-2-[(4-methylsulfanyl-3-nitro-phenyl)carbonylamino]butanoic acid Openeye Name: 3-methyl-2-[(4-methylsulfanyl-3-nitro-benzoyl)amino]butanoic acid CAS Name: 3-methyl-2-[[[4-(methylthio)-3-nitrophenyl]-oxomethyl]amino]butanoic acid IUPAC Name: 3-methyl-2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]butanoic acid Traditional Name: 3-methyl-2-[[4-(methylthio)-3-nitro-benzoyl]amino]butyric acid Formula: C13H16N2O5S MolecularWeight: 312.34154

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H16N2O5S/c1-7(2)11(13(17)18)14-12(16)8-4-5-10(21-3)9(6-8)15(19)20/h4-7,11H,1-3H3,(H,14,16)(H,17,18)