Molecule ID: 10176320

IUPAC Name: (2S)-2-amino-3-(5-oxo-2H-1,2-oxazol-4-yl)propanoic acid

Description: The molecule is a member of the class of isoxazoles that is L-alanine in which one of the methyl hydrogens is replaced by a 5-oxoisoxazolin-4-yl group. It has a role as a plant metabolite. It is a member of isoxazoles, a non-proteinogenic L-alpha-amino acid and a L-alanine derivative. It is a tautomer of a 3-(5-oxoisoxazolin-4-yl)-L-alanine zwitterion.

SMILES: N[C@@H](Cc1c[nH]oc1=O)C(=O)O

SELFIES: [N][C@@H1][Branch1][#Branch2][C][C][=C][NH1][O][C][Ring1][Branch1][=O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C6H8N2O4/c7-4(5(9)10)1-3-2-8-12-6(3)11/h2,4,8H,1,7H2,(H,9,10)/t4-/m0/s1

Molecular Properties:
- Polar Surface Area: 102.0 Ų
- LogP: -3.0