(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-acetylsulfanyl-2-methylbutan-2-yl)oxyethoxy]-4-methylpentanoate

C19H31NO7S — CID 154935137

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-acetylsulfanyl-2-methylbutan-2-yl)oxyethoxy]-4-methylpentanoate
SMILESCC(=O)SCCC(C)(C)OCCOC(C)(C)CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C19H31NO7S/c1-14(21)28-13-10-19(4,5)26-12-11-25-18(2,3)9-8-17(24)27-20-15(22)6-7-16(20)23/h6-13H2,1-5H3
InChIKeySQUNYUQJCRUMIX-UHFFFAOYSA-N
MW417.52 g/mol
LogP2.63
Rot. Bonds12

About (2,5-dioxopyrrolidin-1-yl) 4-[2-(4-acetylsulfanyl-2-methylbutan-2-yl)oxyethoxy]-4-methylpentanoate

(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-acetylsulfanyl-2-methylbutan-2-yl)oxyethoxy]-4-methylpentanoate (PubChem CID 154935137) has the molecular formula C19H31NO7S and a molecular weight of 417.52 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[2-(4-acetylsulfanyl-2-methylbutan-2-yl)oxyethoxy]-4-methylpentanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-acetylsulfanyl-2-methylbutan-2-yl)oxyethoxy]-4-methylpentanoate
PubChem CID154935137
Molecular FormulaC19H31NO7S
Molecular Weight417.52 g/mol
Exact Mass417.18
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-acetylsulfanyl-2-methylbutan-2-yl)oxyethoxy]-4-methylpentanoate
SMILESCC(=O)SCCC(C)(C)OCCOC(C)(C)CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C19H31NO7S/c1-14(21)28-13-10-19(4,5)26-12-11-25-18(2,3)9-8-17(24)27-20-15(22)6-7-16(20)23/h6-13H2,1-5H3
InChIKeySQUNYUQJCRUMIX-UHFFFAOYSA-N
XLogP2.63
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 102565383
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 100910541
(2,5-dioxopyrrolidin-1-yl) 4-[3-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3-methylbutoxy]-4-methylpentanoate
CID 175628506
(2,5-dioxopyrrolidin-1-yl) 3-[2-methyl-4-[2-methyl-4-(propan-2-ylideneamino)oxybutan-2-yl]oxybutan-2-yl]oxypropanoate
CID 177178039
(2,5-dioxopyrrolidin-1-yl) 3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutanoate
CID 142096577
(2,5-dioxopyrrolidin-1-yl) 3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxypropanoate
CID 177234164
(2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;(2,5-dioxopyrrolidin-1-yl) 2-(2-acetylsulfanylethoxy)acetate;(2,5-dioxopyrrolidin-1-yl) 3-acetylsulfanylpropanoate
CID 158621955
(2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;propane
CID 144633595
(2,5-dioxopyrrolidin-1-yl) 2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyacetate
CID 88903484
(4-aminophenyl) 2-(disulfanyl)ethyl carbonate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate
CID 145275318
(2,5-dioxopyrrolidin-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate
CID 88558794
(2,5-dioxopyrrolidin-1-yl) 3-ethoxypropanoate;methane
CID 158347666

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[2-(4-acetylsulfanyl-2-methylbutan-2-yl)oxyethoxy]-4-methylpentanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[2-(4-acetylsulfanyl-2-methylbutan-2-yl)oxyethoxy]-4-methylpentanoate (CID 154935137) is (2,5-dioxopyrrolidin-1-yl) 4-[2-(4-acetylsulfanyl-2-methylbutan-2-yl)oxyethoxy]-4-methylpentanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[2-(4-acetylsulfanyl-2-methylbutan-2-yl)oxyethoxy]-4-methylpentanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[2-(4-acetylsulfanyl-2-methylbutan-2-yl)oxyethoxy]-4-methylpentanoate is CC(=O)SCCC(C)(C)OCCOC(C)(C)CCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[2-(4-acetylsulfanyl-2-methylbutan-2-yl)oxyethoxy]-4-methylpentanoate?
The InChIKey is SQUNYUQJCRUMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO7S/c1-14(21)28-13-10-19(4,5)26-12-11-25-18(2,3)9-8-17(24)27-20-15(22)6-7-16(20)23/h6-13H2,1-5H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[2-(4-acetylsulfanyl-2-methylbutan-2-yl)oxyethoxy]-4-methylpentanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-acetylsulfanyl-2-methylbutan-2-yl)oxyethoxy]-4-methylpentanoate has a molecular weight of 417.52 g/mol, XLogP of 2.63, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[2-(4-acetylsulfanyl-2-methylbutan-2-yl)oxyethoxy]-4-methylpentanoate is sourced from PubChem (CID 154935137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).