3-amino-4,4-dimethylpentanoic acid

• ChemBase ID: 279453
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(C(=O)O)C(C(C)(C)C)N
• Canonical SMILES: NC(C(C)(C)C)CC(=O)O
• InChI: InChI=1S/C7H15NO2/c1-7(2,3)5(8)4-6(9)10/h5H,4,8H2,1-3H3,(H,9,10)
• InChIKey: MIMSUZKTGRXZNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4,4-dimethylpentanoic acid
• IUPAC Traditional name: 3-amino-4,4-dimethylpentanoic acid
• Synonyms: 3-amino-4,4-dimethylpentanoic acid

Database IDs

• MDL Number: MFCD01863279
• PubChem SID: 164335363
• PubChem CID: 2733733

CALCULATED PROPERTIES

• Acid pKa: 4.4475393
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5211556
• LogD (pH = 7.4): -1.4916635
• Log P: -1.4919618
• Molar Refractivity: 38.5153 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.507

Product Information

• Purity: 95%