3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl]amino]propylphosphonic acid

C19H39N2O9P — CID 59081479

About 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl]amino]propylphosphonic acid

3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl]amino]propylphosphonic acid (PubChem CID 59081479) has the molecular formula C19H39N2O9P and a molecular weight of 470.50 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl]amino]propylphosphonic acid.

Molecular Properties

• Compound Name: 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl]amino]propylphosphonic acid
• PubChem CID: 59081479
• Molecular Formula: C19H39N2O9P
• Molecular Weight: 470.50 g/mol
• Exact Mass: 470.24
• IUPAC Name: 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl]amino]propylphosphonic acid
• SMILES: CC(C)(C)OC(=O)NCCOCCOCCN(CCCP(=O)(O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H39N2O9P/c1-18(2,3)29-16(22)20-8-11-27-13-14-28-12-10-21(9-7-15-31(24,25)26)17(23)30-19(4,5)6/h7-15H2,1-6H3,(H,20,22)(H2,24,25,26)
• InChIKey: ACELOTJPJXLEES-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 143.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.50
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl]amino]propylphosphonic acid?

The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl]amino]propylphosphonic acid (CID 59081479) is 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl]amino]propylphosphonic acid.

What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl]amino]propylphosphonic acid?

The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl]amino]propylphosphonic acid is CC(C)(C)OC(=O)NCCOCCOCCN(CCCP(=O)(O)O)C(=O)OC(C)(C)C.

What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl]amino]propylphosphonic acid?

The InChIKey is ACELOTJPJXLEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N2O9P/c1-18(2,3)29-16(22)20-8-11-27-13-14-28-12-10-21(9-7-15-31(24,25)26)17(23)30-19(4,5)6/h7-15H2,1-6H3,(H,20,22)(H2,24,25,26).

What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl]amino]propylphosphonic acid?

3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl]amino]propylphosphonic acid has a molecular weight of 470.50 g/mol, XLogP of 2.35, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl]amino]propylphosphonic acid is sourced from PubChem (CID 59081479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).