Molecule ID: 3080857

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

Description: The molecule is a non-proteinogenic L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is replaced by a 5-oxoisoxazolin-2-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-2-yl)-L-alanine zwitterion.

SMILES: N[C@@H](Cn1ccc(=O)o1)C(=O)O

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

InChI: InChI=1S/C6H8N2O4/c7-4(6(10)11)3-8-2-1-5(9)12-8/h1-2,4H,3,7H2,(H,10,11)/t4-/m0/s1

Molecular Properties:
- Polar Surface Area: 92.9 Ų
- LogP: -3.1