2-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid

C14H23NO4S — CID 105353971

IUPAC2-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid
SMILESCCC(CC)N1C(=O)CC(SC(C(=O)O)C(C)C)C1=O
InChIInChI=1S/C14H23NO4S/c1-5-9(6-2)15-11(16)7-10(13(15)17)20-12(8(3)4)14(18)19/h8-10,12H,5-7H2,1-4H3,(H,18,19)
InChIKeyDNWSYJPRXHKDOV-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.14
Rot. Bonds7

About 2-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid

2-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid (PubChem CID 105353971) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid
PubChem CID105353971
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name2-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid
SMILESCCC(CC)N1C(=O)CC(SC(C(=O)O)C(C)C)C1=O
InChIInChI=1S/C14H23NO4S/c1-5-9(6-2)15-11(16)7-10(13(15)17)20-12(8(3)4)14(18)19/h8-10,12H,5-7H2,1-4H3,(H,18,19)
InChIKeyDNWSYJPRXHKDOV-UHFFFAOYSA-N
XLogP2.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.14
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

N-succinylmethionine
CID 14536911
(2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
CID 14536913
(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
3-(2,5-Dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpropanoic acid
CID 43638371
3-(1-Methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
CID 43638372
3-(1-Ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
CID 43638374
(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

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid (CID 105353971) is 2-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid is CCC(CC)N1C(=O)CC(SC(C(=O)O)C(C)C)C1=O.
What is the InChIKey of 2-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid?
The InChIKey is DNWSYJPRXHKDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-5-9(6-2)15-11(16)7-10(13(15)17)20-12(8(3)4)14(18)19/h8-10,12H,5-7H2,1-4H3,(H,18,19).
What are the key properties of 2-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid?
2-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid has a molecular weight of 301.41 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 105353971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).