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

• ChemBase ID: 38953
• Molecular Formular: C14H17I2NO5
• Molecular Mass: 533.09742
• Monoisotopic Mass: 532.91961865
• SMILES: c1(c(cc(cc1I)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)I)O
• Canonical SMILES: OC(=O)[C@H](Cc1cc(I)c(c(c1)I)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H17I2NO5/c1-14(2,3)22-13(21)17-10(12(19)20)6-7-4-8(15)11(18)9(16)5-7/h4-5,10,18H,6H2,1-3H3,(H,17,21)(H,19,20)/t10-/m0/s1
• InChIKey: CTUIJSMDTYBOLW-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 62129-53-7
• MDL Number: MFCD00058515
• PubChem SID: 161002260
• PubChem CID: 3008358

CALCULATED PROPERTIES

• Acid pKa: 2.5140283
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2394027
• LogD (pH = 7.4): 0.23891538
• Log P: 4.1240363
• Molar Refractivity: 98.6952 cm^3
• Polarizability: 38.89552 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false