2-(2-methylpropanamido)propanoic acid

• ChemBase ID: 45785
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: C(=O)(NC(C(=O)O)C)C(C)C
• Canonical SMILES: CC(C(=O)O)NC(=O)C(C)C
• InChI: InChI=1S/C7H13NO3/c1-4(2)6(9)8-5(3)7(10)11/h4-5H,1-3H3,(H,8,9)(H,10,11)
• InChIKey: GVSRXFYGMVCCPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropanamido)propanoic acid
• IUPAC Traditional name: 2-(2-methylpropanamido)propanoic acid
• Synonyms: N-Isobutyrylalanine; 2-(isobutyrylamino)propanoic acid

Database IDs

• MDL Number: MFCD09046347
• PubChem SID: 162050548
• PubChem CID: 15228105

CALCULATED PROPERTIES

• Acid pKa: 4.1206098
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.91043496
• LogD (pH = 7.4): -2.602215
• Log P: 0.48365742
• Molar Refractivity: 39.1425 cm^3
• Polarizability: 15.423447 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 0.46

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%