2-(cyclohexylformamido)-3-methylbutanoic acid

• ChemBase ID: 252771
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: N(C(=O)C1CCCCC1)C(C(=O)O)C(C)C
• Canonical SMILES: CC(C(C(=O)O)NC(=O)C1CCCCC1)C
• InChI: InChI=1S/C12H21NO3/c1-8(2)10(12(15)16)13-11(14)9-6-4-3-5-7-9/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: XYLGNAIAXWHHNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohexylformamido)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(cyclohexylformamido)-3-methylbutanoic acid
• Synonyms: 2-[(cyclohexylcarbonyl)amino]-3-methylbutanoic acid

Database IDs

• CAS Number: 118528-57-7
• MDL Number: MFCD03473321
• PubChem SID: 164308681
• PubChem CID: 2958090

CALCULATED PROPERTIES

• Acid pKa: 4.2797995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9976123
• LogD (pH = 7.4): -0.7365083
• Log P: 2.2411327
• Molar Refractivity: 60.1389 cm^3
• Polarizability: 23.85177 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.581

Product Information

• Purity: 95%