2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-3-(pyridin-2-yldisulfanyl)propanoic acid

C49H89N2O10PS2 — CID 163304508

About 2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-3-(pyridin-2-yldisulfanyl)propanoic acid

2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-3-(pyridin-2-yldisulfanyl)propanoic acid (PubChem CID 163304508) has the molecular formula C49H89N2O10PS2 and a molecular weight of 961.36 g/mol. Its IUPAC name is 2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-3-(pyridin-2-yldisulfanyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-3-(pyridin-2-yldisulfanyl)propanoic acid
• PubChem CID: 163304508
• Molecular Formula: C49H89N2O10PS2
• Molecular Weight: 961.36 g/mol
• Exact Mass: 960.57
• IUPAC Name: 2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-3-(pyridin-2-yldisulfanyl)propanoic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(CSSc1ccccn1)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H89N2O10PS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-47(52)58-41-44(61-48(53)37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)42-60-62(56,57)59-40-39-50-45(49(54)55)43-63-64-46-35-33-34-38-51-46/h33-35,38,44-45,50H,3-32,36-37,39-43H2,1-2H3,(H,54,55)(H,56,57)
• InChIKey: ZAOGIDROAKXRRL-UHFFFAOYSA-N
• XLogP: 13.98
• TPSA: 170.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 48
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.36
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-3-(pyridin-2-yldisulfanyl)propanoic acid?

The IUPAC name of 2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-3-(pyridin-2-yldisulfanyl)propanoic acid (CID 163304508) is 2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-3-(pyridin-2-yldisulfanyl)propanoic acid.

What is the SMILES notation for 2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-3-(pyridin-2-yldisulfanyl)propanoic acid?

The canonical SMILES for 2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-3-(pyridin-2-yldisulfanyl)propanoic acid is CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(CSSc1ccccn1)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-3-(pyridin-2-yldisulfanyl)propanoic acid?

The InChIKey is ZAOGIDROAKXRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H89N2O10PS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-47(52)58-41-44(61-48(53)37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)42-60-62(56,57)59-40-39-50-45(49(54)55)43-63-64-46-35-33-34-38-51-46/h33-35,38,44-45,50H,3-32,36-37,39-43H2,1-2H3,(H,54,55)(H,56,57).

What are the key properties of 2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-3-(pyridin-2-yldisulfanyl)propanoic acid?

2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-3-(pyridin-2-yldisulfanyl)propanoic acid has a molecular weight of 961.36 g/mol, XLogP of 13.98, 48 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-3-(pyridin-2-yldisulfanyl)propanoic acid is sourced from PubChem (CID 163304508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).