2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid

C13H21NO4S — CID 105353627

IUPAC2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid
SMILESCCC(C)N1C(=O)CC(SC(C(=O)O)C(C)C)C1=O
InChIInChI=1S/C13H21NO4S/c1-5-8(4)14-10(15)6-9(12(14)16)19-11(7(2)3)13(17)18/h7-9,11H,5-6H2,1-4H3,(H,17,18)
InChIKeyPEMAQJRIOFDJHU-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.75
Rot. Bonds6

About 2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid

2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid (PubChem CID 105353627) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid
PubChem CID105353627
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid
SMILESCCC(C)N1C(=O)CC(SC(C(=O)O)C(C)C)C1=O
InChIInChI=1S/C13H21NO4S/c1-5-8(4)14-10(15)6-9(12(14)16)19-11(7(2)3)13(17)18/h7-9,11H,5-6H2,1-4H3,(H,17,18)
InChIKeyPEMAQJRIOFDJHU-UHFFFAOYSA-N
XLogP1.75
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Violaceimide C
CID 139591259
N-succinylmethionine
CID 14536911
(2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
CID 14536913
3-Fluoro-1-[2-(3-methylbutylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid
CID 119258780
1-(2-Ethylsulfanyl-3-methylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259258
3-(3-Acetylsulfanyl-2-methylpropanoyl)-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carboxylic acid
CID 13599160
(4S)-3-(3-acetylsulfanyl-2-methylpropanoyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 18397280
(4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 18397281
(4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 18397282
(2R)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 18658879
2-Acetylsulfanyl-4-(2,5-dioxopyrrolidin-1-yl)butanoic acid
CID 22639894
3-(2,5-Dioxo-1-propylpyrrolidin-3-yl)sulfanylpropanoic acid
CID 43638370

Frequently Asked Questions

What is the IUPAC name of 2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid (CID 105353627) is 2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid is CCC(C)N1C(=O)CC(SC(C(=O)O)C(C)C)C1=O.
What is the InChIKey of 2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid?
The InChIKey is PEMAQJRIOFDJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-5-8(4)14-10(15)6-9(12(14)16)19-11(7(2)3)13(17)18/h7-9,11H,5-6H2,1-4H3,(H,17,18).
What are the key properties of 2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid?
2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid has a molecular weight of 287.38 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 105353627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).