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

• ChemBase ID: 131677
• Molecular Formular: C9H10I2N2O2
• Molecular Mass: 431.99684
• Monoisotopic Mass: 431.88317357
• SMILES: c1c(cc(c(c1I)N)I)CC(C(=O)O)N
• Canonical SMILES: NC(C(=O)O)Cc1cc(I)c(c(c1)I)N
• InChI: InChI=1S/C9H10I2N2O2/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7H,3,12-13H2,(H,14,15)
• InChIKey: XVRWUAYKWQYHII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(4-amino-3,5-diiodophenyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(4-amino-3,5-diiodophenyl)propanoic acid
• Synonyms: 4-Amino-3,5-diiodo-L-phenylalanine

Database IDs

• CAS Number: 59515-83-2
• MDL Number: MFCD00063427
• PubChem SID: 162225954
• PubChem CID: 323429

CALCULATED PROPERTIES

• Acid pKa: 0.19852659
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.15678187
• LogD (pH = 7.4): -0.15936624
• Log P: -0.1563629
• Molar Refractivity: 76.5417 cm^3
• Polarizability: 29.770227 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3