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

• ChemBase ID: 294175
• Molecular Formular: C9H9I2NO2
• Molecular Mass: 416.9822
• Monoisotopic Mass: 416.87227453
• SMILES: O=C(O)[C@@H](N)Cc1cc(I)cc(I)c1
• Canonical SMILES: N[C@H](C(=O)O)Cc1cc(I)cc(c1)I
• InChI: InChI=1S/C9H9I2NO2/c10-6-1-5(2-7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3,12H2,(H,13,14)/t8-/m0/s1
• InChIKey: KXKMQPXOODBCQI-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(3,5-diiodophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(3,5-diiodophenyl)propanoic acid
• Synonyms: (S)-2-Amino-3-(3,5-diiodophenyl)propanoic acid

Database IDs

• CAS Number: 20704-71-6
• PubChem SID: 180679706
• PubChem CID: 18638095

CALCULATED PROPERTIES

• Acid pKa: 0.6759201
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.67287725
• LogD (pH = 7.4): 0.66896516
• Log P: 0.67289984
• Molar Refractivity: 71.8413 cm^3
• Polarizability: 28.576942 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%