Molecule ID: 45142499

IUPAC Name: (2S)-2-amino-3-(3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid

Description: The molecule is an L-tyrosine derivative that is O-methyl-L-tyrosine carrying additional hydroxy and methyl substituents at positions 3 and 5 respectively. It has a role as a bacterial metabolite. It is a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a 3-hydroxy-O,5-dimethyl-L-tyrosine zwitterion.

SMILES: COc1c(C)cc(C[C@H](N)C(=O)O)cc1O

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

InChI: InChI=1S/C11H15NO4/c1-6-3-7(4-8(12)11(14)15)5-9(13)10(6)16-2/h3,5,8,13H,4,12H2,1-2H3,(H,14,15)/t8-/m0/s1

Molecular Properties:
- Polar Surface Area: 92.8 Ų
- LogP: -1.4