2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid

• ChemBase ID: 125344
• Molecular Formular: C15H13I2NO4
• Molecular Mass: 525.07696
• Monoisotopic Mass: 524.8934039
• SMILES: O=C(O)C(N)Cc1ccc(Oc2cc(I)c(O)cc2)c(I)c1
• Canonical SMILES: OC(=O)C(Cc1ccc(c(c1)I)Oc1ccc(c(c1)I)O)N
• InChI: InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)
• InChIKey: CPCJBZABTUOGNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid
• IUPAC Traditional name: 3,3'-diiodothyronine
• Synonyms: O-(4-Hydroxy-3-iodophenyl)-3-iodotyrosine; 3,3'-Diiodothyronine

Database IDs

• CAS Number: 70-40-6
• PubChem SID: 162219694
• PubChem CID: 65559
• CHEBI ID: 35430
• Chemspider ID: 59002
• MeSH Name: 3,3'-diiodothyronine
• Wikipedia Title: 3,3'-Diiodothyronine

CALCULATED PROPERTIES

• Acid pKa: 0.7536694
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.869225
• LogD (pH = 7.4): 1.8369132
• Log P: 1.8695016
• Molar Refractivity: 100.063 cm^3
• Polarizability: 39.400303 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false