(2S)-2-amino-3-(4-iodophenyl)propanoic acid

• ChemBase ID: 796317
• Molecular Formular: C9H10INO2
• Molecular Mass: 291.08567
• Monoisotopic Mass: 290.97562657
• SMILES: N[C@@H](Cc1ccc(cc1)I)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)Cc1ccc(cc1)I
• InChI: InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
• InChIKey: PZNQZSRPDOEBMS-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(4-iodophenyl)propanoic acid
• IUPAC Traditional name: iodo-phenylalanine
• Synonyms: 4-Iodo-L-phenylalanine

Database IDs

• CAS Number: 24250-85-9

CALCULATED PROPERTIES

• Acid pKa: 1.2738992
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.25604302
• LogD (pH = 7.4): -0.2596922
• Log P: -0.2560572
• Molar Refractivity: 58.4788 cm^3
• Polarizability: 23.104242 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%