3-methyl-3-(prop-2-enamido)butanoic acid

• ChemBase ID: 77397
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: OC(=O)CC(NC(=O)C=C)(C)C
• Canonical SMILES: C=CC(=O)NC(CC(=O)O)(C)C
• InChI: InChI=1S/C8H13NO3/c1-4-6(10)9-8(2,3)5-7(11)12/h4H,1,5H2,2-3H3,(H,9,10)(H,11,12)
• InChIKey: XOQMWEWYWXJOAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-(prop-2-enamido)butanoic acid
• IUPAC Traditional name: 3-methyl-3-(prop-2-enamido)butanoic acid
• Synonyms: 3-Acrylamido-3-methylbutanoic acid

Database IDs

• CAS Number: 38486-53-2
• MDL Number: MFCD00085218
• PubChem SID: 162042270
• PubChem CID: 324199

CALCULATED PROPERTIES

• Acid pKa: 4.583822
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6033474
• LogD (pH = 7.4): -2.3784633
• Log P: 0.36182848
• Molar Refractivity: 43.8513 cm^3
• Polarizability: 16.997044 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant