Molecule ID: 122196

IUPAC Name: (2S)-2-amino-3-[3,5-diiodo-4-(3-iodo-4-sulfooxyphenoxy)phenyl]propanoic acid

Description: The molecule is an O-sulfoamino acid and an aryl sulfate. It has a role as a human metabolite. It derives from a 3,3',5-triiodo-L-thyronine.

SMILES: N[C@@H](Cc1cc(I)c(Oc2ccc(OS(=O)(=O)O)c(I)c2)c(I)c1)C(=O)O

SELFIES: [N][C@@H1][Branch2][Ring2][O][C][C][=C][C][Branch1][C][I][=C][Branch2][Ring1][Branch2][O][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][I][=C][Ring1][N][C][Branch1][C][I][=C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C15H12I3NO7S/c16-9-6-8(1-2-13(9)26-27(22,23)24)25-14-10(17)3-7(4-11(14)18)5-12(19)15(20)21/h1-4,6,12H,5,19H2,(H,20,21)(H,22,23,24)/t12-/m0/s1

Molecular Properties:
- Polar Surface Area: 145.0 Ų
- LogP: 1.1