(2-aminoethoxy)[(2S)-2,3-bis(hexadecanoyloxy)propoxy]phosphinic acid

• ChemBase ID: 1502
• Molecular Formular: C37H74NO8P
• Molecular Mass: 691.959121
• Monoisotopic Mass: 691.51520496
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(OCCN)O
• InChI: InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m0/s1
• InChIKey: SLKDGVPOSSLUAI-DHUJRADRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminoethoxy)[(2S)-2,3-bis(hexadecanoyloxy)propoxy]phosphinic acid
• IUPAC Traditional name: 2-aminoethoxy(2S)-2,3-bis(hexadecanoyloxy)propoxyphosphinic acid
• Synonyms: 3-[Aminoethylphosphoryl]-[1,2-Di-Palmitoyl]-Sn-Glycerol

Database IDs

• PubChem SID: 160964961; 46505763
• PubChem CID: 15859389

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8688003
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 10.450875
• LogD (pH = 7.4): 10.4499445
• Log P: 10.450915
• Molar Refractivity: 191.0039 cm^3
• Polarizability: 77.04032 Å^3
• Polar Surface Area: 134.38 Å^2
• Rotatable Bonds: 39
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 8.08
• LOG S: -6.86
• Solubility (Water): 9.45e-05 g/l

DETAILS

DrugBank - DB01728

Drug information: experimental