[(4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate

C20H37NO10P+ — CID 129218310

IUPAC[(4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCCOCCCOC(=O)CCNC(=O)[C@@H]1O[P+](O)(OCOC(=O)C(C)(C)C)OCC1(C)C
InChIInChI=1S/C20H36NO10P/c1-7-26-11-8-12-27-15(22)9-10-21-17(23)16-20(5,6)13-29-32(25,31-16)30-14-28-18(24)19(2,3)4/h16,25H,7-14H2,1-6H3/p+1/t16-,32?/m0/s1
InChIKeyYPXVLQBZOHUEAC-KXJSNILUSA-O
MW482.49 g/mol
LogP2.14
Rot. Bonds12

About [(4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate

[(4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 129218310) has the molecular formula C20H37NO10P+ and a molecular weight of 482.49 g/mol. Its IUPAC name is [(4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate
PubChem CID129218310
Molecular FormulaC20H37NO10P+
Molecular Weight482.49 g/mol
Exact Mass482.21
IUPAC Name[(4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCCOCCCOC(=O)CCNC(=O)[C@@H]1O[P+](O)(OCOC(=O)C(C)(C)C)OCC1(C)C
InChIInChI=1S/C20H36NO10P/c1-7-26-11-8-12-27-15(22)9-10-21-17(23)16-20(5,6)13-29-32(25,31-16)30-14-28-18(24)19(2,3)4/h16,25H,7-14H2,1-6H3/p+1/t16-,32?/m0/s1
InChIKeyYPXVLQBZOHUEAC-KXJSNILUSA-O
XLogP2.14
TPSA138.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [(4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate (CID 129218310) is [(4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate is CCOCCCOC(=O)CCNC(=O)[C@@H]1O[P+](O)(OCOC(=O)C(C)(C)C)OCC1(C)C.
What is the InChIKey of [(4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is YPXVLQBZOHUEAC-KXJSNILUSA-O. The full InChI is InChI=1S/C20H36NO10P/c1-7-26-11-8-12-27-15(22)9-10-21-17(23)16-20(5,6)13-29-32(25,31-16)30-14-28-18(24)19(2,3)4/h16,25H,7-14H2,1-6H3/p+1/t16-,32?/m0/s1.
What are the key properties of [(4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate?
[(4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 482.49 g/mol, XLogP of 2.14, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 129218310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).