7-[(cyclohexylcarbamoyl)amino]heptanoic acid

• ChemBase ID: 5883
• Molecular Formular: C14H26N2O3
• Molecular Mass: 270.36784
• Monoisotopic Mass: 270.1943427
• SMILES: C1(NC(=O)NCCCCCCC(=O)O)CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)NCCCCCCC(=O)O
• InChI: InChI=1S/C14H26N2O3/c17-13(18)10-6-1-2-7-11-15-14(19)16-12-8-4-3-5-9-12/h12H,1-11H2,(H,17,18)(H2,15,16,19)
• InChIKey: GYTIWWDVOFXKPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(cyclohexylcarbamoyl)amino]heptanoic acid
• IUPAC Traditional name: 7-[(cyclohexylcarbamoyl)amino]heptanoic acid
• Synonyms: 7-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEPTANOIC ACID

Database IDs

• PubChem SID: 99444730; 160969310
• PubChem CID: 6420121

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4855704
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1669431
• LogD (pH = 7.4): -0.60046357
• Log P: 2.2201521
• Molar Refractivity: 73.2922 cm^3
• Polarizability: 28.670403 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.38
• LOG S: -3.07
• Solubility (Water): 2.31e-01 g/l

DETAILS

DrugBank - DB08259

Drug information: experimental