2-cyclopropyl-2-acetamidopropanoic acid

• ChemBase ID: 269408
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: C(C1CC1)(C(=O)O)(NC(=O)C)C
• Canonical SMILES: CC(=O)NC(C1CC1)(C(=O)O)C
• InChI: InChI=1S/C8H13NO3/c1-5(10)9-8(2,7(11)12)6-3-4-6/h6H,3-4H2,1-2H3,(H,9,10)(H,11,12)
• InChIKey: VWQKLKHJGPCATE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-2-acetamidopropanoic acid
• IUPAC Traditional name: 2-cyclopropyl-2-acetamidopropanoic acid
• Synonyms: 2-cyclopropyl-2-acetamidopropanoic acid

Database IDs

• MDL Number: MFCD11105889
• PubChem SID: 164325318
• PubChem CID: 11137571

CALCULATED PROPERTIES

• Acid pKa: 3.9513967
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4595381
• LogD (pH = 7.4): -3.0896163
• Log P: 0.09667049
• Molar Refractivity: 41.8478 cm^3
• Polarizability: 16.539392 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.155

Product Information

• Purity: 95%