Molecule ID: 49866428

IUPAC Name: (2S)-2-amino-3-[6-hydroxy-4-oxo-3-(2-phenylethylimino)cyclohexa-1,5-dien-1-yl]propanoic acid

Description: The molecule is a non-proteinogenic L-alpha-amino acid obtained by formal condensation of the 3-oxo group of L-topaquinone with the amino group of 2-phenylethylamine. It has a role as a metabolite. It derives from a L-topaquinone and a 2-phenylethylamine.

SMILES: N[C@@H](CC1=CC(=NCCc2ccccc2)C(=O)C=C1O)C(=O)O

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

InChI: InChI=1S/C17H18N2O4/c18-13(17(22)23)8-12-9-14(16(21)10-15(12)20)19-7-6-11-4-2-1-3-5-11/h1-5,9-10,13,20H,6-8,18H2,(H,22,23)/t13-/m0/s1

Molecular Properties:
- Polar Surface Area: 113.0 Ų
- LogP: -2.0