3-(cyclobutylformamido)propanoic acid

• ChemBase ID: 45852
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: C(=O)(NCCC(=O)O)C1CCC1
• Canonical SMILES: O=C(C1CCC1)NCCC(=O)O
• InChI: InChI=1S/C8H13NO3/c10-7(11)4-5-9-8(12)6-2-1-3-6/h6H,1-5H2,(H,9,12)(H,10,11)
• InChIKey: SSDGGGYRYVACOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclobutylformamido)propanoic acid
• IUPAC Traditional name: 3-(cyclobutylformamido)propanoic acid
• Synonyms: 3-(cyclobutylformamido)propanoic acid; N-(Cyclobutylcarbonyl)-beta-alanine

Database IDs

• MDL Number: MFCD09050952
• PubChem SID: 162050615
• PubChem CID: 16778460

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.94524926
• LogD (pH = 7.4): -2.7095935
• Log P: 0.13274866
• Molar Refractivity: 42.1468 cm^3
• Polarizability: 16.539392 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.4583645

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): -0.07

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%