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

C15H23NO4S — CID 105353941

IUPAC2-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SC1CC(=O)N(C2CCCCC2)C1=O)C(=O)O
InChIInChI=1S/C15H23NO4S/c1-9(2)13(15(19)20)21-11-8-12(17)16(14(11)18)10-6-4-3-5-7-10/h9-11,13H,3-8H2,1-2H3,(H,19,20)
InChIKeyNZRPRLNMGOKXRS-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.29
Rot. Bonds5

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

2-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid (PubChem CID 105353941) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid
PubChem CID105353941
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name2-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SC1CC(=O)N(C2CCCCC2)C1=O)C(=O)O
InChIInChI=1S/C15H23NO4S/c1-9(2)13(15(19)20)21-11-8-12(17)16(14(11)18)10-6-4-3-5-7-10/h9-11,13H,3-8H2,1-2H3,(H,19,20)
InChIKeyNZRPRLNMGOKXRS-UHFFFAOYSA-N
XLogP2.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.29
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

4-(3-Acetylsulfanyl-2-methylpropanoyl)-2,2-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
CID 13267662
2,2-Dimethyl-4-(2-methyl-3-sulfanylpropanoyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
CID 13267664
(3R)-4-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2,2-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
CID 18602720
(3R)-2,2-dimethyl-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
CID 18602721
(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

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid (CID 105353941) is 2-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid is CC(C)C(SC1CC(=O)N(C2CCCCC2)C1=O)C(=O)O.
What is the InChIKey of 2-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid?
The InChIKey is NZRPRLNMGOKXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-9(2)13(15(19)20)21-11-8-12(17)16(14(11)18)10-6-4-3-5-7-10/h9-11,13H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 2-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid?
2-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 105353941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).