2-acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

• ChemBase ID: 87127
• Molecular Formular: C11H11I2NO4
• Molecular Mass: 475.01828
• Monoisotopic Mass: 474.87775384
• SMILES: N(C(Cc1cc(c(c(c1)I)O)I)C(=O)O)C(=O)C
• Canonical SMILES: OC(=O)C(Cc1cc(I)c(c(c1)I)O)NC(=O)C
• InChI: InChI=1S/C11H11I2NO4/c1-5(15)14-9(11(17)18)4-6-2-7(12)10(16)8(13)3-6/h2-3,9,16H,4H2,1H3,(H,14,15)(H,17,18)
• InChIKey: CDXURJOCZAIXFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
• IUPAC Traditional name: 2-acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
• Synonyms: 2-(acetylamino)-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

Database IDs

• MDL Number: MFCD00084638
• PubChem SID: 162074243
• PubChem CID: 70565

CALCULATED PROPERTIES

• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.3078842
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5848424
• LogD (pH = 7.4): -1.4413078
• Log P: 2.4507854
• Molar Refractivity: 83.266 cm^3
• Polarizability: 32.762486 Å^3