2-acetamido-3,3-dimethylbutanoic acid

• ChemBase ID: 252873
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: C(C(=O)O)(NC(=O)C)C(C)(C)C
• Canonical SMILES: CC(=O)NC(C(C)(C)C)C(=O)O
• InChI: InChI=1S/C8H15NO3/c1-5(10)9-6(7(11)12)8(2,3)4/h6H,1-4H3,(H,9,10)(H,11,12)
• InChIKey: WPPXAQGLXQAVTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-3,3-dimethylbutanoic acid
• IUPAC Traditional name: 2-acetamido-3,3-dimethylbutanoic acid
• Synonyms: 2-(acetylamino)-3,3-dimethylbutanoic acid

Database IDs

• MDL Number: MFCD08691200
• PubChem SID: 164308783
• PubChem CID: 16227478

CALCULATED PROPERTIES

• Acid pKa: 4.1943502
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8184107
• LogD (pH = 7.4): -2.5316668
• Log P: 0.5056314
• Molar Refractivity: 43.3348 cm^3
• Polarizability: 17.246698 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.949

Product Information

• Purity: 95%