2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid

• ChemBase ID: 110179
• Molecular Formular: C15H13I2NO4
• Molecular Mass: 525.07696
• Monoisotopic Mass: 524.8934039
• SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O
• Canonical SMILES: OC(=O)C(Cc1cc(I)c(c(c1)I)Oc1ccc(cc1)O)N
• InChI: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)
• InChIKey: ZHSOTLOTTDYIIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
• IUPAC Traditional name: 3,5-diiodo-dl-thryronine
• Synonyms: 3,5-DIIODO-DL-THYRONINE

Database IDs

• CAS Number: 5563-89-3
• PubChem SID: 162096392
• PubChem CID: 123675

CALCULATED PROPERTIES

• Acid pKa: 0.33164006
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8695672
• LogD (pH = 7.4): 1.8635174
• Log P: 1.8696148
• Molar Refractivity: 100.063 cm^3
• Polarizability: 39.400192 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05214027

MP Biomedicals Rare Chemical collection