6-[(cyclohexylcarbamoyl)amino]hexanoic acid

• ChemBase ID: 5882
• Molecular Formular: C13H24N2O3
• Molecular Mass: 256.34126
• Monoisotopic Mass: 256.17869264
• SMILES: C1(NC(=O)NCCCCCC(=O)O)CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)NCCCCCC(=O)O
• InChI: InChI=1S/C13H24N2O3/c16-12(17)9-5-2-6-10-14-13(18)15-11-7-3-1-4-8-11/h11H,1-10H2,(H,16,17)(H2,14,15,18)
• InChIKey: KFTVEPYSUSWBRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(cyclohexylcarbamoyl)amino]hexanoic acid
• IUPAC Traditional name: 6-[(cyclohexylcarbamoyl)amino]hexanoic acid
• Synonyms: 6-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEXANOIC ACID; 6-[(cyclohexylcarbamoyl)amino]hexanoic acid

Database IDs

• MDL Number: MFCD09734446
• PubChem SID: 160969309; 99444729
• PubChem CID: 6420120

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3939505
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.63841236
• LogD (pH = 7.4): -1.1170778
• Log P: 1.7755834
• Molar Refractivity: 68.6912 cm^3
• Polarizability: 26.837141 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.91
• LOG S: -2.65
• Solubility (Water): 5.74e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 2.182

Product Information

• Purity: 95%

DETAILS

DrugBank - DB08258

Drug information: experimental