2-(3,3-dimethylbutanamido)acetic acid

• ChemBase ID: 262503
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: C(=O)(NCC(=O)O)CC(C)(C)C
• Canonical SMILES: O=C(CC(C)(C)C)NCC(=O)O
• InChI: InChI=1S/C8H15NO3/c1-8(2,3)4-6(10)9-5-7(11)12/h4-5H2,1-3H3,(H,9,10)(H,11,12)
• InChIKey: CKPFPZCUQJFSPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,3-dimethylbutanamido)acetic acid
• IUPAC Traditional name: (3,3-dimethylbutanamido)acetic acid
• Synonyms: 2-(3,3-dimethylbutanamido)acetic acid

Database IDs

• MDL Number: MFCD01313936
• PubChem SID: 164318413
• PubChem CID: 2818292

CALCULATED PROPERTIES

• Acid pKa: 4.2516227
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.86641824
• LogD (pH = 7.4): -2.5941372
• Log P: 0.40354177
• Molar Refractivity: 43.6988 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

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 0.949

Product Information

• Purity: 95%