3-carbamoyl-3-methylpropanoic acid

• ChemBase ID: 247037
• Molecular Formular: C5H9NO3
• Molecular Mass: 131.12986
• Monoisotopic Mass: 131.05824315
• SMILES: C(=O)(C(CC(=O)O)C)N
• Canonical SMILES: OC(=O)CC(C(=O)N)C
• InChI: InChI=1S/C5H9NO3/c1-3(5(6)9)2-4(7)8/h3H,2H2,1H3,(H2,6,9)(H,7,8)
• InChIKey: OAMWNDMMJLINIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamoyl-3-methylpropanoic acid
• IUPAC Traditional name: 3-carbamoyl-3-methylpropanoic acid
• Synonyms: 3-carbamoyl-3-methylpropanoic acid

Database IDs

• MDL Number: MFCD19203996
• PubChem SID: 164302947
• PubChem CID: 54140141

CALCULATED PROPERTIES

• Acid pKa: 4.3498025
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8405209
• LogD (pH = 7.4): -3.5886216
• Log P: -0.6624393
• Molar Refractivity: 29.9337 cm^3
• Polarizability: 11.793255 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.897

Product Information

• Purity: 95%