(2R)-2-amino-3-(4-benzoylphenyl)propanoic acid

• ChemBase ID: 287263
• Molecular Formular: C16H15NO3
• Molecular Mass: 269.2952
• Monoisotopic Mass: 269.10519335
• SMILES: O=C(O)[C@H](N)Cc1ccc(C(=O)c2ccccc2)cc1
• Canonical SMILES: N[C@@H](C(=O)O)Cc1ccc(cc1)C(=O)c1ccccc1
• InChI: InChI=1S/C16H15NO3/c17-14(16(19)20)10-11-6-8-13(9-7-11)15(18)12-4-2-1-3-5-12/h1-9,14H,10,17H2,(H,19,20)/t14-/m1/s1
• InChIKey: TVIDEEHSOPHZBR-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(4-benzoylphenyl)propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-(4-benzoylphenyl)propanoic acid
• Synonyms: (R)-2-Amino-3-(4-benzoylphenyl)propanoic acid

Database IDs

• CAS Number: 201466-03-7
• PubChem SID: 180672794
• PubChem CID: 7020126

CALCULATED PROPERTIES

• Acid pKa: 1.5924172
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.27443883
• LogD (pH = 7.4): 0.26818284
• Log P: 0.27439776
• Molar Refractivity: 75.6918 cm^3
• Polarizability: 29.533663 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%