1-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2-(dodecanoylamino)-3-dodecoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propan-2-ylphosphonic acid

C39H80N3O9PS — CID 90096983

About 1-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2-(dodecanoylamino)-3-dodecoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propan-2-ylphosphonic acid

1-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2-(dodecanoylamino)-3-dodecoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propan-2-ylphosphonic acid (PubChem CID 90096983) has the molecular formula C39H80N3O9PS and a molecular weight of 798.12 g/mol. Its IUPAC name is 1-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2-(dodecanoylamino)-3-dodecoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propan-2-ylphosphonic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2-(dodecanoylamino)-3-dodecoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propan-2-ylphosphonic acid
• PubChem CID: 90096983
• Molecular Formula: C39H80N3O9PS
• Molecular Weight: 798.12 g/mol
• Exact Mass: 797.54
• IUPAC Name: 1-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2-(dodecanoylamino)-3-dodecoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propan-2-ylphosphonic acid
• SMILES: CCCCCCCCCCCCOC[C@H](CSC[C@H](N)C(=O)NCCOCCOCCOCC(C)P(=O)(O)O)NC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C39H80N3O9PS/c1-4-6-8-10-12-14-16-18-20-22-25-50-32-36(42-38(43)23-21-19-17-15-13-11-9-7-5-2)33-53-34-37(40)39(44)41-24-26-48-27-28-49-29-30-51-31-35(3)52(45,46)47/h35-37H,4-34,40H2,1-3H3,(H,41,44)(H,42,43)(H2,45,46,47)/t35?,36-,37+/m1/s1
• InChIKey: HFZVKNSOJAQMDA-FUYIYIERSA-N
• XLogP: 7.12
• TPSA: 178.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.12
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 1-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2-(dodecanoylamino)-3-dodecoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propan-2-ylphosphonic acid?

The IUPAC name of 1-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2-(dodecanoylamino)-3-dodecoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propan-2-ylphosphonic acid (CID 90096983) is 1-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2-(dodecanoylamino)-3-dodecoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propan-2-ylphosphonic acid.

What is the SMILES notation for 1-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2-(dodecanoylamino)-3-dodecoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propan-2-ylphosphonic acid?

The canonical SMILES for 1-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2-(dodecanoylamino)-3-dodecoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propan-2-ylphosphonic acid is CCCCCCCCCCCCOC[C@H](CSC[C@H](N)C(=O)NCCOCCOCCOCC(C)P(=O)(O)O)NC(=O)CCCCCCCCCCC.

What is the InChIKey of 1-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2-(dodecanoylamino)-3-dodecoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propan-2-ylphosphonic acid?

The InChIKey is HFZVKNSOJAQMDA-FUYIYIERSA-N. The full InChI is InChI=1S/C39H80N3O9PS/c1-4-6-8-10-12-14-16-18-20-22-25-50-32-36(42-38(43)23-21-19-17-15-13-11-9-7-5-2)33-53-34-37(40)39(44)41-24-26-48-27-28-49-29-30-51-31-35(3)52(45,46)47/h35-37H,4-34,40H2,1-3H3,(H,41,44)(H,42,43)(H2,45,46,47)/t35?,36-,37+/m1/s1.

What are the key properties of 1-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2-(dodecanoylamino)-3-dodecoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propan-2-ylphosphonic acid?

1-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2-(dodecanoylamino)-3-dodecoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propan-2-ylphosphonic acid has a molecular weight of 798.12 g/mol, XLogP of 7.12, 41 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2-(dodecanoylamino)-3-dodecoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propan-2-ylphosphonic acid is sourced from PubChem (CID 90096983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).