2-(2,2-dimethylpropanamido)acetic acid

• ChemBase ID: 245097
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: C(=O)(NCC(=O)O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)NCC(=O)O
• InChI: InChI=1S/C7H13NO3/c1-7(2,3)6(11)8-4-5(9)10/h4H2,1-3H3,(H,8,11)(H,9,10)
• InChIKey: RTRUEBYROMJFNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23891-96-5
• MDL Number: MFCD06385042
• PubChem SID: 164301007
• PubChem CID: 2608784

CALCULATED PROPERTIES

• Acid pKa: 4.166374
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8796528
• LogD (pH = 7.4): -2.5851448
• Log P: 0.47090748
• Molar Refractivity: 39.1496 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: 132 - 134°C
• Hydrophobicity(logP): 0.33

Product Information

• Purity: 95%; 95+%