2-(2-cyclohexylacetamido)propanoic acid

• ChemBase ID: 267112
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: C(=O)(NC(C(=O)O)C)CC1CCCCC1
• Canonical SMILES: CC(C(=O)O)NC(=O)CC1CCCCC1
• InChI: InChI=1S/C11H19NO3/c1-8(11(14)15)12-10(13)7-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)
• InChIKey: XYROYDOGHLSWPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-cyclohexylacetamido)propanoic acid
• IUPAC Traditional name: 2-(2-cyclohexylacetamido)propanoic acid
• Synonyms: 2-(2-cyclohexylacetamido)propanoic acid

Database IDs

• MDL Number: MFCD11170032
• PubChem SID: 164323022
• PubChem CID: 17939330

CALCULATED PROPERTIES

• Acid pKa: 4.231574
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.25337344
• LogD (pH = 7.4): -1.4694979
• Log P: 1.542239
• Molar Refractivity: 55.7184 cm^3
• Polarizability: 22.019754 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 2.052

Product Information

• Purity: 95%