N-[2-(hexadecanoylsulfanyl)ethyl]acetamide

• ChemBase ID: 2699
• Molecular Formular: C20H39NO2S
• Molecular Mass: 357.59416
• Monoisotopic Mass: 357.27015049
• SMILES: CCCCCCCCCCCCCCCC(=O)SCCNC(=O)C
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)SCCNC(=O)C
• InChI: InChI=1S/C20H39NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-17-21-19(2)22/h3-18H2,1-2H3,(H,21,22)
• InChIKey: GDVZALUOXPTSHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(hexadecanoylsulfanyl)ethyl]acetamide
• IUPAC Traditional name: @C16-fatty-acyl-substrate-mimic
• Synonyms: C16-Fatty-Acyl-Substrate-Mimic

Database IDs

• PubChem SID: 46508640; 160966148
• PubChem CID: 3378216

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 5.919284
• Log P: 5.919284
• Molar Refractivity: 105.7452 cm^3
• Polarizability: 41.954014 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false
• Acid pKa: 15.778884
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.9192834

ALOGPS 2.1

• Log P: 7.27
• LOG S: -6.22
• Solubility (Water): 2.17e-04 g/l

DETAILS

DrugBank - DB02990

Drug information: experimental