Molecule ID: 447407

IUPAC Name: (2S)-2-amino-3-(5-tert-butyl-3-oxo-1,2-oxazol-4-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-tert-butyl-3-hydroxy-isooxazol-4-yl group. It has a role as a metabolite. It is a member of isoxazoles and a non-proteinogenic L-alpha-amino acid.

SMILES: CC(C)(C)c1onc(O)c1C[C@H](N)C(=O)O

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

InChI: InChI=1S/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/t6-/m0/s1

Molecular Properties:
- Polar Surface Area: 102.0 Ų
- LogP: -1.9