2-(2-amino-2-methylpropanamido)-2-methylpropanoic acid hydrochloride

• ChemBase ID: 276848
• Molecular Formular: C8H17ClN2O3
• Molecular Mass: 224.68518
• Monoisotopic Mass: 224.09277009
• SMILES: C(=O)(NC(C(=O)O)(C)C)C(N)(C)C.Cl
• Canonical SMILES: O=C(C(N)(C)C)NC(C(=O)O)(C)C.Cl
• InChI: InChI=1S/C8H16N2O3.ClH/c1-7(2,9)5(11)10-8(3,4)6(12)13;/h9H2,1-4H3,(H,10,11)(H,12,13);1H
• InChIKey: GAUMUPKTXLDOLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-2-methylpropanamido)-2-methylpropanoic acid hydrochloride
• IUPAC Traditional name: 2-(2-amino-2-methylpropanamido)-2-methylpropanoic acid hydrochloride
• Synonyms: 2-(2-amino-2-methylpropanamido)-2-methylpropanoic acid hydrochloride

Database IDs

• MDL Number: MFCD20441512
• PubChem SID: 164332758
• PubChem CID: 54594376

CALCULATED PROPERTIES

• Acid pKa: 3.851633
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5192957
• LogD (pH = 7.4): -2.5339289
• Log P: -2.5144844
• Molar Refractivity: 47.2213 cm^3
• Polarizability: 18.775614 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): -2.468

Product Information

• Purity: 95%