Molecule ID: 86583396

IUPAC Name: (2S)-2-amino-3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid

Description: The molecule is an L-alanine derivative in which one of the methyl hydrogens of L-alanine is replaced by a 5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl group. It has a role as a bacterial metabolite. It is a L-alanine derivative, an epoxide, a non-proteinogenic L-alpha-amino acid, an oxabicycloalkane and a secondary alcohol. It is a tautomer of a L-dihydroanticapsin zwitterion.

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

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

InChI: InChI=1S/C9H15NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-8,11H,1-3,10H2,(H,12,13)/t4-,5-,6+,7+,8-/m0/s1

Molecular Properties:
- Polar Surface Area: 96.1 Ų
- LogP: -3.1