[(2S,4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate

C20H36NO10P — CID 129218309

IUPAC[(2S,4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-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/h16H,7-14H2,1-6H3,(H,21,23)/t16-,32+/m0/s1
InChIKeyPTYDHFIUBJEDOB-MWOWJKGTSA-N
MW481.48 g/mol
LogP2.58
Rot. Bonds12

About [(2S,4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate

[(2S,4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 129218309) has the molecular formula C20H36NO10P and a molecular weight of 481.48 g/mol. Its IUPAC name is [(2S,4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
PubChem CID129218309
Molecular FormulaC20H36NO10P
Molecular Weight481.48 g/mol
Exact Mass481.21
IUPAC Name[(2S,4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-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/h16H,7-14H2,1-6H3,(H,21,23)/t16-,32+/m0/s1
InChIKeyPTYDHFIUBJEDOB-MWOWJKGTSA-N
XLogP2.58
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 52.58
H-Bond Donors ≤ 51
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'}

Analyze [(2S,4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate (CID 129218309) is [(2S,4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-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 [(2S,4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is PTYDHFIUBJEDOB-MWOWJKGTSA-N. 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/h16H,7-14H2,1-6H3,(H,21,23)/t16-,32+/m0/s1.
What are the key properties of [(2S,4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate?
[(2S,4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 481.48 g/mol, XLogP of 2.58, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 129218309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).