(2R)-2-acetamido-4-phenylbutanoic acid

• ChemBase ID: 797623
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C(=O)([C@@H](CCc1ccccc1)NC(=O)C)O
• Canonical SMILES: CC(=O)N[C@@H](C(=O)O)CCc1ccccc1
• InChI: InChI=1S/C12H15NO3/c1-9(14)13-11(12(15)16)8-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m1/s1
• InChIKey: CNQZAOFOKXXEOB-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-acetamido-4-phenylbutanoic acid
• IUPAC Traditional name: (2R)-2-acetamido-4-phenylbutanoic acid
• Synonyms: (R)-2-AcetaMido-4-phenylbutanoic acid

Database IDs

• CAS Number: 63393-59-9

CALCULATED PROPERTIES

• Acid pKa: 4.1017833
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.07101149
• LogD (pH = 7.4): -1.7567872
• Log P: 1.3410304
• Molar Refractivity: 59.1611 cm^3
• Polarizability: 23.110415 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%