Molecule ID: 9305

IUPAC Name: (2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

Description: The molecule is a diiodotyrosine that is L-tyrosine carrying iodo-substituents at positions C-3 and C-5 of the benzyl group. It is an intermediate in the thyroid hormone synthesis. It has a role as a human metabolite and a mouse metabolite. It is a L-tyrosine derivative, a non-proteinogenic L-alpha-amino acid and a diiodotyrosine. It is a conjugate acid of a 3,5-diiodo-L-tyrosinate(1-).

SMILES: N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O

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

InChI: InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1

Molecular Properties:
- Polar Surface Area: 83.6 Ų
- LogP: -0.5