4-amino-2-hydroxy-3,3-dimethylbutanoic acid

• ChemBase ID: 119214
• Molecular Formular: C6H13NO3
• Molecular Mass: 147.17232
• Monoisotopic Mass: 147.08954328
• SMILES: C(=O)(C(C(CN)(C)C)O)O
• Canonical SMILES: NCC(C(C(=O)O)O)(C)C
• InChI: InChI=1S/C6H13NO3/c1-6(2,3-7)4(8)5(9)10/h4,8H,3,7H2,1-2H3,(H,9,10)
• InChIKey: NOCVLMXISGASKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-hydroxy-3,3-dimethylbutanoic acid
• IUPAC Traditional name: 4-amino-2-hydroxy-3,3-dimethylbutanoic acid
• Synonyms: 4-amino-2-hydroxy-3,3-dimethylbutanoic acid

Database IDs

• PubChem SID: 162107421
• PubChem CID: 3097594

CALCULATED PROPERTIES

• Acid pKa: 3.9086797
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.8655226
• LogD (pH = 7.4): -2.859361
• Log P: -2.8578153
• Molar Refractivity: 35.6657 cm^3
• Polarizability: 14.5027485 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true