3-(2,2-dimethylpropanamido)propanoic acid

• ChemBase ID: 253702
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: C(=O)(C(C)(C)C)NCCC(=O)O
• Canonical SMILES: O=C(C(C)(C)C)NCCC(=O)O
• InChI: InChI=1S/C8H15NO3/c1-8(2,3)7(12)9-5-4-6(10)11/h4-5H2,1-3H3,(H,9,12)(H,10,11)
• InChIKey: TYDIQYQCSVGLNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethylpropanamido)propanoic acid
• IUPAC Traditional name: 3-(2,2-dimethylpropanamido)propanoic acid
• Synonyms: 3-[(2,2-dimethylpropanoyl)amino]propanoic acid

Database IDs

• CAS Number: 5910-56-5
• MDL Number: MFCD08444989
• PubChem SID: 164309612
• PubChem CID: 16227981

CALCULATED PROPERTIES

• Acid pKa: 4.659009
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.19069345
• LogD (pH = 7.4): -1.9683753
• Log P: 0.7079202
• Molar Refractivity: 43.849 cm^3
• Polarizability: 17.246698 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.254

Product Information

• Purity: 95%