2-[(cyclohexylcarbamoyl)amino]-3-methylbutanoic acid

• ChemBase ID: 279783
• Molecular Formular: C12H22N2O3
• Molecular Mass: 242.31468
• Monoisotopic Mass: 242.16304257
• SMILES: C(=O)(NC(C(=O)O)C(C)C)NC1CCCCC1
• Canonical SMILES: CC(C(C(=O)O)NC(=O)NC1CCCCC1)C
• InChI: InChI=1S/C12H22N2O3/c1-8(2)10(11(15)16)14-12(17)13-9-6-4-3-5-7-9/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)
• InChIKey: LYSPLFOJTNNDFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(cyclohexylcarbamoyl)amino]-3-methylbutanoic acid
• IUPAC Traditional name: 2-[(cyclohexylcarbamoyl)amino]-3-methylbutanoic acid
• Synonyms: 2-{[(cyclohexylamino)carbonyl]amino}-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD04971910
• PubChem SID: 164335693
• PubChem CID: 2771098

CALCULATED PROPERTIES

• Acid pKa: 4.268186
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5626491
• LogD (pH = 7.4): -1.1688956
• Log P: 1.8170316
• Molar Refractivity: 63.5243 cm^3
• Polarizability: 25.005548 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.668

Product Information

• Purity: 95%