3-(cyclohexylcarbamoyl)propanoic acid

• ChemBase ID: 14319
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: C1(NC(=O)CCC(=O)O)CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCC(=O)O
• InChI: InChI=1S/C10H17NO3/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,12)(H,13,14)
• InChIKey: QPFZDZLAUAIBLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclohexylcarbamoyl)propanoic acid
• IUPAC Traditional name: 3-(cyclohexylcarbamoyl)propanoic acid
• Synonyms: 4-(Cyclohexylamino)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD00460428
• PubChem SID: 160977626
• PubChem CID: 730603

CALCULATED PROPERTIES

• Acid pKa: 4.6316934
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.10499946
• LogD (pH = 7.4): -1.8821125
• Log P: 0.81752104
• Molar Refractivity: 51.2701 cm^3
• Polarizability: 20.189966 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false