ethyl 3-[3-(cyclopentylcarbamoyl)propanamido]hexanoate

• ChemBase ID: 505198
• Molecular Formular: C17H30N2O4
• Molecular Mass: 326.4311
• Monoisotopic Mass: 326.22055745
• SMILES: C(C(=O)OCC)C(NC(=O)CCC(=O)NC1CCCC1)CCC
• Canonical SMILES: CCCC(CC(=O)OCC)NC(=O)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C17H30N2O4/c1-3-7-14(12-17(22)23-4-2)19-16(21)11-10-15(20)18-13-8-5-6-9-13/h13-14H,3-12H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: KPSACZUCMVFFAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[3-(cyclopentylcarbamoyl)propanamido]hexanoate
• IUPAC Traditional name: ethyl 3-[3-(cyclopentylcarbamoyl)propanamido]hexanoate
• Synonyms: ethyl 3-{[4-(cyclopentylamino)-4-oxobutanoyl]amino}hexanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.367007
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3910499
• LogD (pH = 7.4): 1.39105
• Log P: 1.39105
• Molar Refractivity: 87.2335 cm^3
• Polarizability: 34.527714 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.5
• LOG S: -3.71
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 11