2-amino-3,3-diphenylpropanoic acid

• ChemBase ID: 127129
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: OC(=O)C(N)C(c1ccccc1)c1ccccc1
• Canonical SMILES: NC(C(c1ccccc1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C15H15NO2/c16-14(15(17)18)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,16H2,(H,17,18)
• InChIKey: PECGVEGMRUZOML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,3-diphenylpropanoic acid
• IUPAC Traditional name: diphenylalanine
• Synonyms: Diphenylalanine

Database IDs

• CAS Number: 149597-92-2
• PubChem SID: 162221451
• PubChem CID: 224969
• Chemspider ID: 10608219
• Wikipedia Title: Diphenylalanine

CALCULATED PROPERTIES

• Acid pKa: 2.4440005
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3142418
• LogD (pH = 7.4): 0.31057325
• Log P: 0.3143482
• Molar Refractivity: 69.6829 cm^3
• Polarizability: 27.488144 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Solid
• Melting Point: 235°C