(2R)-2-amino-3,3-dimethylbutanoic acid hydrochloride

• ChemBase ID: 293760
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: CC(C)(C)[C@@H](N)C(=O)O.Cl
• Canonical SMILES: N[C@H](C(C)(C)C)C(=O)O.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-6(2,3)4(7)5(8)9;/h4H,7H2,1-3H3,(H,8,9);1H/t4-;/m0./s1
• InChIKey: OLMBOHVAVKHHTK-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3,3-dimethylbutanoic acid hydrochloride
• IUPAC Traditional name: (2R)-2-amino-3,3-dimethylbutanoic acid hydrochloride
• Synonyms: (R)-2-Amino-3,3-dimethylbutanoic acid hydrochloride

Database IDs

• CAS Number: 112720-39-5
• PubChem SID: 180679291
• PubChem CID: 42609612

CALCULATED PROPERTIES

• Acid pKa: 2.7936387
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5744301
• LogD (pH = 7.4): -1.5785921
• Log P: -1.5740803
• Molar Refractivity: 33.891 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%