2-acetamido-3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxypropanoic acid

C25H48NO10P — CID 165272232

About 2-acetamido-3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxypropanoic acid

2-acetamido-3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 165272232) has the molecular formula C25H48NO10P and a molecular weight of 553.63 g/mol. Its IUPAC name is 2-acetamido-3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-acetamido-3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 165272232
• Molecular Formula: C25H48NO10P
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.30
• IUPAC Name: 2-acetamido-3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(C)=O)C(=O)O
• InChI: InChI=1S/C25H48NO10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(29)34-18-22(28)19-35-37(32,33)36-20-23(25(30)31)26-21(2)27/h22-23,28H,3-20H2,1-2H3,(H,26,27)(H,30,31)(H,32,33)
• InChIKey: PAIURGNFZWWHOB-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-acetamido-3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxypropanoic acid (CID 165272232) is 2-acetamido-3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-acetamido-3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-acetamido-3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxypropanoic acid is CCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(C)=O)C(=O)O.

What is the InChIKey of 2-acetamido-3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is PAIURGNFZWWHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48NO10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(29)34-18-22(28)19-35-37(32,33)36-20-23(25(30)31)26-21(2)27/h22-23,28H,3-20H2,1-2H3,(H,26,27)(H,30,31)(H,32,33).

What are the key properties of 2-acetamido-3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxypropanoic acid?

2-acetamido-3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 553.63 g/mol, XLogP of 4.48, 25 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 165272232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).