Molecule ID: 439316

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

Description: The molecule is an L-phenylalanine derivative in which the phenyl group of L-phenylalanine is replaced by a 3,4-dioxocyclohexa-1,5-dien-1-yl group. It has a role as a human metabolite and a mouse metabolite. It is a L-phenylalanine derivative and a member of 1,2-benzoquinones. It is a tautomer of a L-dopaquinone zwitterion.

SMILES: N[C@@H](CC1=CC(=O)C(=O)C=C1)C(=O)O

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

InChI: InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1

Molecular Properties:
- Polar Surface Area: 97.5 Ų
- LogP: -3.4