Molecule ID: 656486

IUPAC Name: 2-amino-3-(6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid

Description: The molecule is a non-proteinogenic alpha-amino acid that is alanine substituted at position 3 by a 2-hydroxy-1,4-benzoquinon-5-yl group. It is a non-proteinogenic alpha-amino acid and a member of monohydroxy-1,4-benzoquinones. It is a tautomer of a topaquinone zwitterion.

SMILES: NC(CC1=CC(=O)C(=O)C=C1O)C(=O)O

SELFIES: [N][C][Branch1][P][C][C][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][Ring1][Branch2][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11H,1,10H2,(H,14,15)

Molecular Properties:
- Polar Surface Area: 118.0 Ų
- LogP: -4.1