2-acetamido-2-methylpropanoic acid

• ChemBase ID: 45570
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: C(C(=O)O)(NC(=O)C)(C)C
• Canonical SMILES: CC(=O)NC(C(=O)O)(C)C
• InChI: InChI=1S/C6H11NO3/c1-4(8)7-6(2,3)5(9)10/h1-3H3,(H,7,8)(H,9,10)
• InChIKey: BSIWIVCJKKGHQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-2-methylpropanoic acid
• IUPAC Traditional name: 2-acetamido-2-methylpropanoic acid
• Synonyms: N-Acetyl-2-methylalanine; 2-acetamido-2-methylpropanoic acid

Database IDs

• CAS Number: 5362-00-5
• MDL Number: MFCD13559639
• PubChem SID: 162050333
• PubChem CID: 233700

CALCULATED PROPERTIES

• Acid pKa: 3.9713802
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8640792
• LogD (pH = 7.4): -3.5023549
• Log P: -0.32709882
• Molar Refractivity: 34.6544 cm^3
• Polarizability: 13.605074 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): -0.289

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%