(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid

• ChemBase ID: 39041
• Molecular Formular: C30H23I2NO6
• Molecular Mass: 747.31566
• Monoisotopic Mass: 746.96148346
• SMILES: c1(c(cc(cc1I)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)I)Oc1ccc(cc1)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1cc(I)c(c(c1)I)Oc1ccc(cc1)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C30H23I2NO6/c31-25-13-17(14-26(32)28(25)39-19-11-9-18(34)10-12-19)15-27(29(35)36)33-30(37)38-16-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-14,24,27,34H,15-16H2,(H,33,37)(H,35,36)/t27-/m0/s1
• InChIKey: DMRGYPUWEVCSLL-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
• Synonyms: Fmoc-3,5-diiodo-L-thyronine

Database IDs

• MDL Number: MFCD02682265
• PubChem SID: 161002348
• PubChem CID: 15700512

CALCULATED PROPERTIES

• Acid pKa: 2.4561975
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.834849
• LogD (pH = 7.4): 4.240886
• Log P: 7.756254
• Molar Refractivity: 164.1428 cm^3
• Polarizability: 64.71896 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false