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

C17H30NO9P — CID 129218446

IUPAC[(2S,4R)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCCOC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(OCOC(=O)C(C)(C)C)OCC1(C)C
InChIInChI=1S/C17H30NO9P/c1-7-23-12(19)8-9-18-14(20)13-17(5,6)10-25-28(22,27-13)26-11-24-15(21)16(2,3)4/h13H,7-11H2,1-6H3,(H,18,20)/t13-,28+/m0/s1
InChIKeyVNYLLYRYARSTDA-CFJPQMKISA-N
MW423.40 g/mol
LogP2.17
Rot. Bonds8

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

[(2S,4R)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 129218446) has the molecular formula C17H30NO9P and a molecular weight of 423.40 g/mol. Its IUPAC name is [(2S,4R)-4-[(3-ethoxy-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-ethoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
PubChem CID129218446
Molecular FormulaC17H30NO9P
Molecular Weight423.40 g/mol
Exact Mass423.17
IUPAC Name[(2S,4R)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCCOC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(OCOC(=O)C(C)(C)C)OCC1(C)C
InChIInChI=1S/C17H30NO9P/c1-7-23-12(19)8-9-18-14(20)13-17(5,6)10-25-28(22,27-13)26-11-24-15(21)16(2,3)4/h13H,7-11H2,1-6H3,(H,18,20)/t13-,28+/m0/s1
InChIKeyVNYLLYRYARSTDA-CFJPQMKISA-N
XLogP2.17
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218169
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl butanoate
CID 129218195
[(2S,4R)-5,5-dimethyl-4-[[3-(2-methylsulfonylethoxy)-3-oxopropyl]carbamoyl]-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218247
[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218273
[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218336
[(4R)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218356
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2-methylpropanoate
CID 129218419
3-[[(2S,4R)-2-(2,2-dimethylpropanoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoic acid
CID 129218840
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 1-carbamoylcyclopropane-1-carboxylate
CID 129226785
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2-ethylbutanoate
CID 129226820
methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(propan-2-yloxycarbonyloxymethoxy)-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 129227092
1-[[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxy]ethyl 2,2-dimethylpropanoate
CID 162667479

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-[(3-ethoxy-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-ethoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate (CID 129218446) is [(2S,4R)-4-[(3-ethoxy-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-ethoxy-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-ethoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate is CCOC(=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-ethoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is VNYLLYRYARSTDA-CFJPQMKISA-N. The full InChI is InChI=1S/C17H30NO9P/c1-7-23-12(19)8-9-18-14(20)13-17(5,6)10-25-28(22,27-13)26-11-24-15(21)16(2,3)4/h13H,7-11H2,1-6H3,(H,18,20)/t13-,28+/m0/s1.
What are the key properties of [(2S,4R)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate?
[(2S,4R)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 423.40 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 129218446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).