(2R)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid hydrate

• ChemBase ID: 85722
• Molecular Formular: C9H11I2NO4
• Molecular Mass: 450.99688
• Monoisotopic Mass: 450.87775384
• SMILES: O=C([C@@H](Cc1cc(c(c(c1)I)O)I)N)O.O
• Canonical SMILES: OC(=O)[C@@H](Cc1cc(I)c(c(c1)I)O)N.O
• InChI: InChI=1S/C9H9I2NO3.H2O/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15;/h1-2,7,13H,3,12H2,(H,14,15);1H2/t7-;/m1./s1
• InChIKey: OLVJOFLSAAXNES-OGFXRTJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid hydrate
• IUPAC Traditional name: (2R)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid hydrate
• Synonyms: 2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid hydrate

Database IDs

• CAS Number: 20704-71-6
• MDL Number: MFCD00270531
• PubChem SID: 162072838
• PubChem CID: 57367709

CALCULATED PROPERTIES

• Acid pKa: 0.48031414
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.36174458
• LogD (pH = 7.4): -0.01126826
• Log P: 0.3690121
• Molar Refractivity: 73.8222 cm^3
• Polarizability: 29.323618 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true