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

• ChemBase ID: 809410
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: C(=O)(C(Cc1cc(ccc1)c1ccccc1)N)O
• Canonical SMILES: NC(C(=O)O)Cc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C15H15NO2/c16-14(15(17)18)10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-9,14H,10,16H2,(H,17,18)
• InChIKey: XXPHIHDDXCFWMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(3-phenylphenyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(3-phenylphenyl)propanoic acid
• Synonyms: 2-AMINO-3-(3-PHENYLPHENYL)PROPANOIC ACID

Database IDs

• CAS Number: 887502-03-6

CALCULATED PROPERTIES

• Acid pKa: 2.581898
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.46281147
• LogD (pH = 7.4): 0.45953453
• Log P: 0.46300644
• Molar Refractivity: 70.2525 cm^3
• Polarizability: 28.879633 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%