methyl 2-{[2-(cyclooctylcarbamoyl)ethyl]amino}-3-hydroxypropanoate

• ChemBase ID: 317832
• Molecular Formular: C15H28N2O4
• Molecular Mass: 300.39382
• Monoisotopic Mass: 300.20490739
• SMILES: C(=O)(C(NCCC(=O)NC1CCCCCCC1)CO)OC
• Canonical SMILES: OCC(C(=O)OC)NCCC(=O)NC1CCCCCCC1
• InChI: InChI=1S/C15H28N2O4/c1-21-15(20)13(11-18)16-10-9-14(19)17-12-7-5-3-2-4-6-8-12/h12-13,16,18H,2-11H2,1H3,(H,17,19)
• InChIKey: HUPITPNULAEPEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[2-(cyclooctylcarbamoyl)ethyl]amino}-3-hydroxypropanoate
• IUPAC Traditional name: methyl 2-{[2-(cyclooctylcarbamoyl)ethyl]amino}-3-hydroxypropanoate
• Synonyms: methyl 2-{[3-(cyclooctylamino)-3-oxopropyl]amino}-3-hydroxypropanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.822832
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5066145
• LogD (pH = 7.4): 0.768384
• Log P: 0.7729905
• Molar Refractivity: 79.3038 cm^3
• Polarizability: 31.780327 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.67
• LOG S: -2.82
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 8