2-amino-4,4-dimethylpentanoic acid

• ChemBase ID: 131315
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: CC(C)(C)CC(C(=O)O)N
• Canonical SMILES: NC(C(=O)O)CC(C)(C)C
• InChI: InChI=1S/C7H15NO2/c1-7(2,3)4-5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)
• InChIKey: LPBSHGLDBQBSPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,4-dimethylpentanoic acid
• IUPAC Traditional name: neopentyl glycine
• Synonyms: β-tert-Butyl-DL-alanine; γ-Methyl-DL-leucine; (±)-2-Amino-4,4-dimethylpentanoic acid; DL-α-Neopentylglycine; 2-Amino-4,4-dimethylpentanoic acid

Database IDs

• CAS Number: 106247-35-2
• MDL Number: MFCD00066078
• Beilstein Number: 3931664
• PubChem SID: 162225593
• PubChem CID: 351627

CALCULATED PROPERTIES

• Acid pKa: 2.845632
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2863789
• LogD (pH = 7.4): -1.2887183
• Log P: -1.2859194
• Molar Refractivity: 38.646 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 95+%