(2R)-2-methyl-3-phenylpropanoic acid

• ChemBase ID: 2285
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: C[C@H](Cc1ccccc1)C(=O)O
• Canonical SMILES: C[C@@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C10H12O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m1/s1
• InChIKey: MCIIDRLDHRQKPH-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-methyl-3-phenylpropanoic acid
• IUPAC Traditional name: (2R)-2-methyl-3-phenylpropanoic acid
• Synonyms: D-Phenylalanine

Database IDs

• CAS Number: 673-06-3
• PubChem SID: 160965738
• PubChem CID: 5287791

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.7583966
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7852927
• LogD (pH = 7.4): 0.008826311
• Log P: 2.5985491
• Molar Refractivity: 46.5411 cm^3
• Polarizability: 18.20078 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.35
• LOG S: -1.6
• Solubility (Water): 4.14e+00 g/l

PROPERTIES

Physical Property

• Solubility: 28.2 mg/mL at 16 oC [MERCK INDEX (1996)]

DETAILS

DrugBank - DB02556

• Drug Groups: experimental
• Description: An essential aromatic amino acid that is a precursor of melanin; dopamine; noradrenalin (norepinephrine), and thyroxine. [PubChem]