(2,5-dioxopyrrolidin-1-yl) 3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutanoate

C16H25NO6S — CID 142096577

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutanoate
SMILESCC(=O)SC(C)(C)CCOC(C)(C)CC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C16H25NO6S/c1-11(18)24-16(4,5)8-9-22-15(2,3)10-14(21)23-17-12(19)6-7-13(17)20/h6-10H2,1-5H3
InChIKeyHJBARBJGYNTTEW-UHFFFAOYSA-N
MW359.44 g/mol
LogP2.23
Rot. Bonds8

About (2,5-dioxopyrrolidin-1-yl) 3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutanoate

(2,5-dioxopyrrolidin-1-yl) 3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutanoate (PubChem CID 142096577) has the molecular formula C16H25NO6S and a molecular weight of 359.44 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutanoate
PubChem CID142096577
Molecular FormulaC16H25NO6S
Molecular Weight359.44 g/mol
Exact Mass359.14
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutanoate
SMILESCC(=O)SC(C)(C)CCOC(C)(C)CC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C16H25NO6S/c1-11(18)24-16(4,5)8-9-22-15(2,3)10-14(21)23-17-12(19)6-7-13(17)20/h6-10H2,1-5H3
InChIKeyHJBARBJGYNTTEW-UHFFFAOYSA-N
XLogP2.23
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutanoate with MolForge

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

Launch Full Analysis

Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-acetylsulfanyl-2-methylbutan-2-yl)oxyethoxy]-4-methylpentanoate
CID 154935137
(2,5-dioxopyrrolidin-1-yl) 3-[3-[2-[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-4-oxobutan-2-yl]oxy-2-methylbutan-2-yl]oxy-3-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypropoxy]-3-methylbutoxy]-3-methylbutanoate
CID 121265065
(2,5-dioxopyrrolidin-1-yl) 2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyacetate
CID 88903484
(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) 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoate
CID 129142210
(2,5-dioxopyrrolidin-1-yl) 3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxypropanoate
CID 177234164
4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-2,2-dimethyl-4-oxobutoxy]-3,3-dimethylbutanoate
CID 155696616
(2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;propane
CID 144633595
(2,5-dioxopyrrolidin-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate
CID 88558794
(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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutanoate (CID 142096577) is (2,5-dioxopyrrolidin-1-yl) 3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutanoate is CC(=O)SC(C)(C)CCOC(C)(C)CC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutanoate?
The InChIKey is HJBARBJGYNTTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO6S/c1-11(18)24-16(4,5)8-9-22-15(2,3)10-14(21)23-17-12(19)6-7-13(17)20/h6-10H2,1-5H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutanoate?
(2,5-dioxopyrrolidin-1-yl) 3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutanoate has a molecular weight of 359.44 g/mol, XLogP of 2.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutanoate is sourced from PubChem (CID 142096577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).