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

• ChemBase ID: 39105
• Molecular Formular: C30H21I4NO6
• Molecular Mass: 999.10872
• Monoisotopic Mass: 998.7547794
• SMILES: c1(c(c(cc(c1)Oc1c(cc(cc1I)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)I)I)O)I
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C30H21I4NO6/c31-22-12-16(13-23(32)27(22)36)41-28-24(33)9-15(10-25(28)34)11-26(29(37)38)35-30(39)40-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-10,12-13,21,26,36H,11,14H2,(H,35,39)(H,37,38)/t26-/m0/s1
• InChIKey: XWGNSLHQIJXLGJ-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01861316
• PubChem SID: 161002412
• PubChem CID: 15700515

CALCULATED PROPERTIES

• Acid pKa: 2.4189887
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 6.6600366
• LogD (pH = 7.4): 5.816963
• Log P: 9.614143
• Molar Refractivity: 190.8678 cm^3
• Polarizability: 75.44971 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