(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid

• ChemBase ID: 38950
• Molecular Formular: C20H20I3NO6
• Molecular Mass: 751.08931
• Monoisotopic Mass: 750.84248137
• SMILES: c1(c(ccc(c1)Oc1c(cc(cc1I)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)I)O)I
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O
• InChI: InChI=1S/C20H20I3NO6/c1-20(2,3)30-19(28)24-15(18(26)27)8-10-6-13(22)17(14(23)7-10)29-11-4-5-16(25)12(21)9-11/h4-7,9,15,25H,8H2,1-3H3,(H,24,28)(H,26,27)/t15-/m0/s1
• InChIKey: RHPREXVEYLGBHT-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
• Synonyms: Boc-3,5,3#-triiodo-L-thyronine

Database IDs

• MDL Number: MFCD02682295
• PubChem SID: 161002257
• PubChem CID: 10123154

CALCULATED PROPERTIES

• Acid pKa: 2.3633082
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.5634797
• LogD (pH = 7.4): 3.0072112
• Log P: 6.553268
• Molar Refractivity: 138.2985 cm^3
• Polarizability: 54.48195 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false