1-Octadecyl-2-Acetamido-2-Deoxy-Sn-Glycerol-3-Phosphoethylmethyl Sulfide

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phosphoethanolamines. These are compounds containing a phosphate linked to the second carbon of an ethanolamine.

Phosphoethanolamines

Organic compounds

Organophosphorus compounds

Organic phosphoric acids and derivatives

Phosphate esters

Calculated Property

kind Value Source
logP 6.11 ALOGPS
logS -6.2 ALOGPS
Water Solubility 3.49e-04 g/l ALOGPS
logP 7.11 ChemAxon
IUPAC Name [(2S)-2-acetamido-3-(octadecyloxy)propoxy][2-(methylsulfanyl)ethoxy]phosphinic acid ChemAxon
Traditional IUPAC Name (2S)-2-acetamido-3-(octadecyloxy)propoxy(2-(methylsulfanyl)ethoxy)phosphinic acid ChemAxon
Molecular Weight 539.749 ChemAxon
Monoisotopic Weight 539.340945667 ChemAxon
SMILES CCCCCCCCCCCCCCCCCCOC[C@@H](CO[P@](O)(=O)OCCSC)NC(C)=O ChemAxon
Molecular Formula C26H54NO6PS ChemAxon
InChI InChI=1S/C26H54NO6PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-23-26(27-25(2)28)24-33-34(29,30)32-21-22-35-3/h26H,4-24H2,1-3H3,(H,27,28)(H,29,30)/t26-/m0/s1 ChemAxon
InChIKey InChIKey=ZULTVWFLRZJENJ-SANMLTNESA-N ChemAxon
Polar Surface Area (PSA) 94.09 ChemAxon
Refractivity 147.14 ChemAxon
Polarizability 65.76 ChemAxon
Rotatable Bond Count 27 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 1.92 ChemAxon
pKa (strongest basic) -0.95 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 0 ChemAxon
Bioavailability 0 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Phospholipase A2, membrane associated : in Human