2-(2,2-dimethylpropanamido)propanoic acid

• ChemBase ID: 253701
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: C(=O)(NC(C(=O)O)C)C(C)(C)C
• Canonical SMILES: CC(C(=O)O)NC(=O)C(C)(C)C
• InChI: InChI=1S/C8H15NO3/c1-5(6(10)11)9-7(12)8(2,3)4/h5H,1-4H3,(H,9,12)(H,10,11)
• InChIKey: YZCGBCIVGWGNAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethylpropanamido)propanoic acid
• IUPAC Traditional name: 2-(2,2-dimethylpropanamido)propanoic acid
• Synonyms: 2-[(2,2-dimethylpropanoyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD09383877
• PubChem SID: 164309611
• PubChem CID: 546387

CALCULATED PROPERTIES

• Acid pKa: 4.20585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.27348387
• LogD (pH = 7.4): -1.9897991
• Log P: 1.0396717
• Molar Refractivity: 43.6435 cm^3
• Polarizability: 17.246698 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.859

Product Information

• Purity: 95%