(2R)-2-(dimethylamino)-3-methylbutanoic acid

• ChemBase ID: 238505
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(=O)([C@H](N(C)C)C(C)C)O
• Canonical SMILES: CC([C@H](C(=O)O)N(C)C)C
• InChI: InChI=1S/C7H15NO2/c1-5(2)6(7(9)10)8(3)4/h5-6H,1-4H3,(H,9,10)/t6-/m1/s1
• InChIKey: APGLTERDKORUHK-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(dimethylamino)-3-methylbutanoic acid
• IUPAC Traditional name: (2R)-2-(dimethylamino)-3-methylbutanoic acid
• Synonyms: (2R)-2-(dimethylamino)-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD12547026
• PubChem SID: 164294415
• PubChem CID: 40493914

CALCULATED PROPERTIES

• Acid pKa: 2.1166964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6060672
• LogD (pH = 7.4): -1.6062429
• Log P: -1.6059741
• Molar Refractivity: 39.5622 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): -0.774

Product Information

• Purity: 95%