(2S)-3-methyl-2-[(3-oxidanidyl-2,1,3-benzoxadiazol-3-ium-5-yl)carbonylamino]butanoic acid

Systemtic Name: (2S)-3-methyl-2-[(3-oxidanidyl-2,1,3-benzoxadiazol-3-ium-5-yl)carbonylamino]butanoic acid Openeye Name: (2S)-3-methyl-2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-carbonyl)amino]butanoic acid CAS Name: (2S)-3-methyl-2-[[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)-oxomethyl]amino]butanoic acid IUPAC Name: (2S)-3-methyl-2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-carbonyl)amino]butanoic acid Traditional Name: (2S)-3-methyl-2-[(3-oxidobenzofurazan-3-ium-5-carbonyl)amino]butyric acid Formula: C12H13N3O5 MolecularWeight: 279.24872

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)O)NC(=O)C1=CC2=[N+](ON=C2C=C1)[O-]

Isomeric SMILES

CC(C)[C@@H](C(=O)O)NC(=O)C1=CC2=[N+](ON=C2C=C1)[O-]

InChI

InChI=1S/C12H13N3O5/c1-6(2)10(12(17)18)13-11(16)7-3-4-8-9(5-7)15(19)20-14-8/h3-6,10H,1-2H3,(H,13,16)(H,17,18)/t10-/m0/s1