(2S)-2-(aminomethyl)-3,3-dimethylbutanoic acid

• ChemBase ID: 796146
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(=O)([C@@H](C(C)(C)C)CN)O
• Canonical SMILES: NC[C@H](C(C)(C)C)C(=O)O
• InChI: InChI=1S/C7H15NO2/c1-7(2,3)5(4-8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-/m0/s1
• InChIKey: MVGZPYGHSNPXQQ-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(aminomethyl)-3,3-dimethylbutanoic acid
• IUPAC Traditional name: (2S)-2-(aminomethyl)-3,3-dimethylbutanoic acid
• Synonyms: (S)-2-(AMinoMethyl)-3,3-diMethylbutanoic acid

Database IDs

• CAS Number: 367278-48-6

CALCULATED PROPERTIES

• Acid pKa: 4.393619
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.625233
• LogD (pH = 7.4): -1.5990943
• Log P: -1.5993197
• Molar Refractivity: 38.902 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%