Molecule ID: 68310

IUPAC Name: (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoic acid

Description: The molecule is an N-acetyltyrosine in which the chiral centre has L configuration. It has a role as an EC 2.1.1.4 (acetylserotonin O-methyltransferase) inhibitor, a biomarker and a human urinary metabolite. It is a N-acyl-L-tyrosine and a N-acetyltyrosine. It is a conjugate acid of a N-acetyl-L-tyrosinate.

SMILES: CC(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O

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

InChI: InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1

Molecular Properties:
- Polar Surface Area: 86.6 Ų
- LogP: -0.2