(2S)-3-methyl-2-phenylbutanoic acid

• ChemBase ID: 799401
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: C(=O)([C@@H](C(C)C)c1ccccc1)O
• Canonical SMILES: CC([C@@H](c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C11H14O2/c1-8(2)10(11(12)13)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,12,13)/t10-/m0/s1
• InChIKey: HDLQGISFYDYWFJ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-phenylbutanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-phenylbutanoic acid
• Synonyms: (S)-3-Methyl-2-phenyl-butyric acid

Database IDs

• CAS Number: 13490-69-2

CALCULATED PROPERTIES

• Acid pKa: 4.722016
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0413826
• LogD (pH = 7.4): 0.2638724
• Log P: 2.8855681
• Molar Refractivity: 51.0897 cm^3
• Polarizability: 20.041132 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%