3-amino-3-(2-phenylphenyl)propanoic acid

• ChemBase ID: 811357
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: C(=O)(CC(c1ccccc1c1ccccc1)N)O
• Canonical SMILES: OC(=O)CC(c1ccccc1c1ccccc1)N
• InChI: InChI=1S/C15H15NO2/c16-14(10-15(17)18)13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9,14H,10,16H2,(H,17,18)
• InChIKey: HAAUFDOFSYJMCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(2-phenylphenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(2-phenylphenyl)propanoic acid
• Synonyms: 3-AMINO-3-BIPHENYL-2-YL-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.236288
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.23963049
• LogD (pH = 7.4): 0.2574473
• Log P: 0.2576734
• Molar Refractivity: 70.1218 cm^3
• Polarizability: 28.878222 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%