Molecule ID: 7048703

IUPAC Name: (2S)-2-azaniumyl-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate

Description: The molecule is the amino acid zwitterion formed from 3,3',5-triiodo-L-thyronine by tranfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 3,3',5-triiodo-L-thyronine.

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

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

InChI: InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1

Molecular Properties:
- Polar Surface Area: 97.2 Ų
- LogP: 2.4