3-amino-2,2-dimethylpropanoic acid

• ChemBase ID: 307665
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: C(C(=O)O)(CN)(C)C
• Canonical SMILES: NCC(C(=O)O)(C)C
• InChI: InChI=1S/C5H11NO2/c1-5(2,3-6)4(7)8/h3,6H2,1-2H3,(H,7,8)
• InChIKey: DGNHGRLDBKAPEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2,2-dimethylpropanoic acid
• IUPAC Traditional name: 3-amino-2,2-dimethylpropanoic acid
• Synonyms: 3-amino-2,2-dimethylpropanoic acid; 3-AMINO-2,2-DIMETHYL-PROPANOIC ACID

Database IDs

• CAS Number: 19036-43-2
• MDL Number: MFCD09055365

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.092632
• LogD (pH = 7.4): -2.0746164
• Log P: -2.0747137
• Molar Refractivity: 29.7783 cm^3
• Polarizability: 12.004493 Å^3
• Polar Surface Area: 63.32 Å^2
• Acid pKa: 4.2280564
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%