rac-(2R)-2-amino-3-methylbutanoic acid

• ChemBase ID: 797224
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: CC(C)[C@H](N)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
• InChIKey: KZSNJWFQEVHDMF-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rac-(2R)-2-amino-3-methylbutanoic acid
• IUPAC Traditional name: rac-D-valine
• Synonyms: DL-Valine

Database IDs

• CAS Number: 516-06-3

CALCULATED PROPERTIES

• Acid pKa: 2.7172735
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9534721
• LogD (pH = 7.4): -1.9554411
• Log P: -1.9531364
• Molar Refractivity: 29.4929 cm^3
• Polarizability: 12.004493 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%