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

• ChemBase ID: 809348
• Molecular Formular: C9H9Cl2NO2
• Molecular Mass: 234.07926
• Monoisotopic Mass: 233.00103389
• SMILES: N[C@@H](Cc1cc(cc(c1)Cl)Cl)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)Cc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C9H9Cl2NO2/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: UAODYKLBUMXKDC-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(3,5-dichlorophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(3,5-dichlorophenyl)propanoic acid
• Synonyms: L-3,5-DICHLOROPHENYLALANINE

Database IDs

• CAS Number: 13990-04-0

CALCULATED PROPERTIES

• Acid pKa: 1.4577234
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.02311985
• LogD (pH = 7.4): 0.019134462
• Log P: 0.023084328
• Molar Refractivity: 54.7259 cm^3
• Polarizability: 21.716135 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%