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

C15H26NO9P — CID 129218195

IUPAC[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl butanoate
SMILESCCCC(=O)OCOP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC)O1
InChIInChI=1S/C15H26NO9P/c1-5-6-12(18)22-10-24-26(20)23-9-15(2,3)13(25-26)14(19)16-8-7-11(17)21-4/h13H,5-10H2,1-4H3,(H,16,19)/t13-,26?/m0/s1
InChIKeyZYLISIJVMDAYCS-ABGKOZRJSA-N
MW395.35 g/mol
LogP1.53
Rot. Bonds9

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

[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl butanoate (PubChem CID 129218195) has the molecular formula C15H26NO9P and a molecular weight of 395.35 g/mol. Its IUPAC name is [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl butanoate.

Molecular Properties

Compound Name[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl butanoate
PubChem CID129218195
Molecular FormulaC15H26NO9P
Molecular Weight395.35 g/mol
Exact Mass395.13
IUPAC Name[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl butanoate
SMILESCCCC(=O)OCOP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC)O1
InChIInChI=1S/C15H26NO9P/c1-5-6-12(18)22-10-24-26(20)23-9-15(2,3)13(25-26)14(19)16-8-7-11(17)21-4/h13H,5-10H2,1-4H3,(H,16,19)/t13-,26?/m0/s1
InChIKeyZYLISIJVMDAYCS-ABGKOZRJSA-N
XLogP1.53
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 51.53
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'}

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Related Compounds

Phosphopantothenic acid
CID 41635
3-((2-Hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino)propanoic acid
CID 131
(R)-4'-phosphonatopantothenate(3-)
CID 16755653
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218169
beta-Alanine, N-(2-hydroxy-3,3-dimethyl-1-oxo-4-(phosphonoxy)butyl)-, calcium salt (1:1), (R)-
CID 41634
[(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
[(2S,4R)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218446
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

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl butanoate?
The IUPAC name of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl butanoate (CID 129218195) is [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl butanoate.
What is the SMILES notation for [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl butanoate?
The canonical SMILES for [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl butanoate is CCCC(=O)OCOP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC)O1.
What is the InChIKey of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl butanoate?
The InChIKey is ZYLISIJVMDAYCS-ABGKOZRJSA-N. The full InChI is InChI=1S/C15H26NO9P/c1-5-6-12(18)22-10-24-26(20)23-9-15(2,3)13(25-26)14(19)16-8-7-11(17)21-4/h13H,5-10H2,1-4H3,(H,16,19)/t13-,26?/m0/s1.
What are the key properties of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl butanoate?
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl butanoate has a molecular weight of 395.35 g/mol, XLogP of 1.53, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl butanoate is sourced from PubChem (CID 129218195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).