(2S)-2-amino-3-(4-phenylphenyl)propanoic acid

• ChemBase ID: 4199
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: N[C@H](C(=O)O)Cc1ccc(cc1)c1ccccc1
• Canonical SMILES: N[C@H](C(=O)O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C15H15NO2/c16-14(15(17)18)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,14H,10,16H2,(H,17,18)/t14-/m0/s1
• InChIKey: JCZLABDVDPYLRZ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(4-phenylphenyl)propanoic acid
• IUPAC Traditional name: @biphenylalanine; biphenylalanine; (2S)-2-amino-3-(4-phenylphenyl)propanoic acid
• Synonyms: 4-Phenyl-L-phenyalanine; (S)-3-([1,1'-Biphenyl]-4-yl)-2-aminopropanoic acid; Biphenylalanine

Database IDs

• CAS Number: 155760-02-4
• MDL Number: MFCD01318878
• PubChem SID: 160967631; 46505628
• PubChem CID: 2761815

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4873178
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.46268213
• LogD (pH = 7.4): 0.4593772
• Log P: 0.46282044
• Molar Refractivity: 70.2525 cm^3
• Polarizability: 28.879473 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.1
• LOG S: -3.61
• Solubility (Water): 5.87e-02 g/l

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%

DETAILS

DrugBank - DB04639

Drug information: experimental