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

C14H21NO4S — CID 105353970

IUPAC2-(1-cyclopentyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SC1CC(=O)N(C2CCCC2)C1=O)C(=O)O
InChIInChI=1S/C14H21NO4S/c1-8(2)12(14(18)19)20-10-7-11(16)15(13(10)17)9-5-3-4-6-9/h8-10,12H,3-7H2,1-2H3,(H,18,19)
InChIKeyOFXZWUXNARWZOH-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.90
Rot. Bonds5

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

2-(1-cyclopentyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid (PubChem CID 105353970) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-(1-cyclopentyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(1-cyclopentyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid
PubChem CID105353970
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name2-(1-cyclopentyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SC1CC(=O)N(C2CCCC2)C1=O)C(=O)O
InChIInChI=1S/C14H21NO4S/c1-8(2)12(14(18)19)20-10-7-11(16)15(13(10)17)9-5-3-4-6-9/h8-10,12H,3-7H2,1-2H3,(H,18,19)
InChIKeyOFXZWUXNARWZOH-UHFFFAOYSA-N
XLogP1.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.90
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

(2R)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 18658879
3-(2,5-Dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpropanoic acid
CID 43638371
(2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 56606164
(2R)-2-methyl-1-(2-methyl-3-propanoylsulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 56995235
(2R)-1-[2-(acetylsulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57011992
(2R)-1-[2-(carboxymethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57023757
(1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57046830
(2R)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57133570
(2R)-1-(3-acetylsulfanyl-2-methylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57168146
(2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57216651
(2R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57230273
(2R)-1-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57238251

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopentyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-(1-cyclopentyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid (CID 105353970) is 2-(1-cyclopentyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-(1-cyclopentyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-(1-cyclopentyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid is CC(C)C(SC1CC(=O)N(C2CCCC2)C1=O)C(=O)O.
What is the InChIKey of 2-(1-cyclopentyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid?
The InChIKey is OFXZWUXNARWZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-8(2)12(14(18)19)20-10-7-11(16)15(13(10)17)9-5-3-4-6-9/h8-10,12H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 2-(1-cyclopentyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid?
2-(1-cyclopentyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid has a molecular weight of 299.39 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopentyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 105353970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).