[3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(propan-2-ylamino)propanoyloxy]propyl] 3-(propan-2-ylamino)propanoate

C22H41N2O12P — CID 174184613

About [3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(propan-2-ylamino)propanoyloxy]propyl] 3-(propan-2-ylamino)propanoate

[3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(propan-2-ylamino)propanoyloxy]propyl] 3-(propan-2-ylamino)propanoate (PubChem CID 174184613) has the molecular formula C22H41N2O12P and a molecular weight of 556.55 g/mol. Its IUPAC name is [3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(propan-2-ylamino)propanoyloxy]propyl] 3-(propan-2-ylamino)propanoate.

Molecular Properties

• Compound Name: [3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(propan-2-ylamino)propanoyloxy]propyl] 3-(propan-2-ylamino)propanoate
• PubChem CID: 174184613
• Molecular Formula: C22H41N2O12P
• Molecular Weight: 556.55 g/mol
• Exact Mass: 556.24
• IUPAC Name: [3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(propan-2-ylamino)propanoyloxy]propyl] 3-(propan-2-ylamino)propanoate
• SMILES: CC(=O)OC[C@H](COP(=O)(O)OCC(COC(=O)CCNC(C)C)OC(=O)CCNC(C)C)OC(C)=O
• InChI: InChI=1S/C22H41N2O12P/c1-15(2)23-9-7-21(27)32-12-20(36-22(28)8-10-24-16(3)4)14-34-37(29,30)33-13-19(35-18(6)26)11-31-17(5)25/h15-16,19-20,23-24H,7-14H2,1-6H3,(H,29,30)/t19-,20?/m1/s1
• InChIKey: UHHBBNZWSAMDOY-FIWHBWSRSA-N
• XLogP: 0.85
• TPSA: 185.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.55
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(propan-2-ylamino)propanoyloxy]propyl] 3-(propan-2-ylamino)propanoate?

The IUPAC name of [3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(propan-2-ylamino)propanoyloxy]propyl] 3-(propan-2-ylamino)propanoate (CID 174184613) is [3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(propan-2-ylamino)propanoyloxy]propyl] 3-(propan-2-ylamino)propanoate.

What is the SMILES notation for [3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(propan-2-ylamino)propanoyloxy]propyl] 3-(propan-2-ylamino)propanoate?

The canonical SMILES for [3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(propan-2-ylamino)propanoyloxy]propyl] 3-(propan-2-ylamino)propanoate is CC(=O)OC[C@H](COP(=O)(O)OCC(COC(=O)CCNC(C)C)OC(=O)CCNC(C)C)OC(C)=O.

What is the InChIKey of [3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(propan-2-ylamino)propanoyloxy]propyl] 3-(propan-2-ylamino)propanoate?

The InChIKey is UHHBBNZWSAMDOY-FIWHBWSRSA-N. The full InChI is InChI=1S/C22H41N2O12P/c1-15(2)23-9-7-21(27)32-12-20(36-22(28)8-10-24-16(3)4)14-34-37(29,30)33-13-19(35-18(6)26)11-31-17(5)25/h15-16,19-20,23-24H,7-14H2,1-6H3,(H,29,30)/t19-,20?/m1/s1.

What are the key properties of [3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(propan-2-ylamino)propanoyloxy]propyl] 3-(propan-2-ylamino)propanoate?

[3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(propan-2-ylamino)propanoyloxy]propyl] 3-(propan-2-ylamino)propanoate has a molecular weight of 556.55 g/mol, XLogP of 0.85, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(propan-2-ylamino)propanoyloxy]propyl] 3-(propan-2-ylamino)propanoate is sourced from PubChem (CID 174184613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).