3-ethoxypropyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(propan-2-yloxycarbonyloxymethoxy)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate

C19H34NO11P — CID 139351190

About 3-ethoxypropyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(propan-2-yloxycarbonyloxymethoxy)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate

3-ethoxypropyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(propan-2-yloxycarbonyloxymethoxy)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (PubChem CID 139351190) has the molecular formula C19H34NO11P and a molecular weight of 483.45 g/mol. Its IUPAC name is 3-ethoxypropyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(propan-2-yloxycarbonyloxymethoxy)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: 3-ethoxypropyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(propan-2-yloxycarbonyloxymethoxy)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
• PubChem CID: 139351190
• Molecular Formula: C19H34NO11P
• Molecular Weight: 483.45 g/mol
• Exact Mass: 483.19
• IUPAC Name: 3-ethoxypropyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(propan-2-yloxycarbonyloxymethoxy)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
• SMILES: CCOCCCOC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)OC(C)C)OCC1(C)C
• InChI: InChI=1S/C19H34NO11P/c1-6-25-10-7-11-26-15(21)8-9-20-17(22)16-19(4,5)12-28-32(24,31-16)29-13-27-18(23)30-14(2)3/h14,16H,6-13H2,1-5H3,(H,20,22)/t16-,32?/m0/s1
• InChIKey: OFMKBNHAYKLUPY-KXJSNILUSA-N
• XLogP: 2.55
• TPSA: 144.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.45
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethoxypropyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(propan-2-yloxycarbonyloxymethoxy)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?

The IUPAC name of 3-ethoxypropyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(propan-2-yloxycarbonyloxymethoxy)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (CID 139351190) is 3-ethoxypropyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(propan-2-yloxycarbonyloxymethoxy)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.

What is the SMILES notation for 3-ethoxypropyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(propan-2-yloxycarbonyloxymethoxy)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?

The canonical SMILES for 3-ethoxypropyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(propan-2-yloxycarbonyloxymethoxy)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is CCOCCCOC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)OC(C)C)OCC1(C)C.

What is the InChIKey of 3-ethoxypropyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(propan-2-yloxycarbonyloxymethoxy)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?

The InChIKey is OFMKBNHAYKLUPY-KXJSNILUSA-N. The full InChI is InChI=1S/C19H34NO11P/c1-6-25-10-7-11-26-15(21)8-9-20-17(22)16-19(4,5)12-28-32(24,31-16)29-13-27-18(23)30-14(2)3/h14,16H,6-13H2,1-5H3,(H,20,22)/t16-,32?/m0/s1.

What are the key properties of 3-ethoxypropyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(propan-2-yloxycarbonyloxymethoxy)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?

3-ethoxypropyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(propan-2-yloxycarbonyloxymethoxy)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate has a molecular weight of 483.45 g/mol, XLogP of 2.55, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxypropyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(propan-2-yloxycarbonyloxymethoxy)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is sourced from PubChem (CID 139351190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).