3-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]propanoic acid

C47H90NO13P — CID 172946180

About 3-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]propanoic acid

3-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]propanoic acid (PubChem CID 172946180) has the molecular formula C47H90NO13P and a molecular weight of 908.20 g/mol. Its IUPAC name is 3-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]propanoic acid
• PubChem CID: 172946180
• Molecular Formula: C47H90NO13P
• Molecular Weight: 908.20 g/mol
• Exact Mass: 907.61
• IUPAC Name: 3-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]propanoic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)OCCOCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H90NO13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-45(51)58-41-43(42-60-62(54,55)59-38-36-48-47(53)57-40-39-56-37-35-44(49)50)61-46(52)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43H,3-42H2,1-2H3,(H,48,53)(H,49,50)(H,54,55)/t43-/m1/s1
• InChIKey: KFZSLQMOTDYWFC-VZUYHUTRSA-N
• XLogP: 12.32
• TPSA: 193.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 48
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.20
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]propanoic acid (CID 172946180) is 3-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]propanoic acid is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)OCCOCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of 3-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]propanoic acid?

The InChIKey is KFZSLQMOTDYWFC-VZUYHUTRSA-N. The full InChI is InChI=1S/C47H90NO13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-45(51)58-41-43(42-60-62(54,55)59-38-36-48-47(53)57-40-39-56-37-35-44(49)50)61-46(52)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43H,3-42H2,1-2H3,(H,48,53)(H,49,50)(H,54,55)/t43-/m1/s1.

What are the key properties of 3-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]propanoic acid?

3-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]propanoic acid has a molecular weight of 908.20 g/mol, XLogP of 12.32, 48 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]propanoic acid is sourced from PubChem (CID 172946180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).