Molecule ID: 86583456

IUPAC Name: (2S)-2-azaniumyl-3-[(1R,2S,6R)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate

Description: The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of anticapsin; major species at pH 7.3. It has a role as an EC 2.6.1.16 (glutamine--fructose-6-phosphate transaminase (isomerizing)) inhibitor, an antimicrobial agent, a bacterial metabolite and an antimetabolite. It is a tautomer of an anticapsin.

SMILES: N[C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C(=O)O

SELFIES: [N][C@@H1][Branch1][S][C][C@@H1][C][C][C][=Branch1][C][=O][C@@H1][O][C@H1][Ring1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C9H13NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-5,7-8H,1-3,10H2,(H,12,13)/t4-,5-,7+,8-/m0/s1

Molecular Properties:
- Polar Surface Area: 97.4 Ų
- LogP: -2.5