2-[(cyclohexylcarbamoyl)amino]propanoic acid

• ChemBase ID: 279848
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: C(=O)(NC(C(=O)O)C)NC1CCCCC1
• Canonical SMILES: CC(C(=O)O)NC(=O)NC1CCCCC1
• InChI: InChI=1S/C10H18N2O3/c1-7(9(13)14)11-10(15)12-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)
• InChIKey: RCFOPGZRGVAKMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(cyclohexylcarbamoyl)amino]propanoic acid
• IUPAC Traditional name: 2-[(cyclohexylcarbamoyl)amino]propanoic acid
• Synonyms: (2R)-2-{[(cyclohexylamino)carbonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD07364418
• PubChem SID: 164335758
• PubChem CID: 3337645

CALCULATED PROPERTIES

• Acid pKa: 4.1629715
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.4242548
• LogD (pH = 7.4): -2.1287706
• Log P: 0.92953634
• Molar Refractivity: 54.5287 cm^3
• Polarizability: 21.348757 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.74

Product Information

• Purity: 95%