(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid dihydrate

• ChemBase ID: 795799
• Molecular Formular: C9H13I2NO5
• Molecular Mass: 469.01216
• Monoisotopic Mass: 468.88831852
• SMILES: O.O.C(=O)([C@H](Cc1cc(c(c(c1)I)O)I)N)O
• Canonical SMILES: OC(=O)[C@H](Cc1cc(I)c(c(c1)I)O)N.O.O
• InChI: InChI=1S/C9H9I2NO3.2H2O/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);2*1H2/t7-;;/m0../s1
• InChIKey: YWAGQOOMOOUEGY-KLXURFKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid dihydrate
• IUPAC Traditional name: 3,5-diiodotyrosine dihydrate
• Synonyms: (S)-2-AMino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid dihydrate

Database IDs

• CAS Number: 18835-59-1

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

PROPERTIES

Product Information

• Purity: 98%