4-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-4-yl]butanoic acid

C13H16N2O4S — CID 80656687

IUPAC4-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-4-yl]butanoic acid
SMILESCC1(C)CC(=O)N(c2nc(CCCC(=O)O)cs2)C1=O
InChIInChI=1S/C13H16N2O4S/c1-13(2)6-9(16)15(11(13)19)12-14-8(7-20-12)4-3-5-10(17)18/h7H,3-6H2,1-2H3,(H,17,18)
InChIKeyNYASSXLEDSEKKG-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.84
Rot. Bonds5

About 4-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-4-yl]butanoic acid

4-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-4-yl]butanoic acid (PubChem CID 80656687) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-4-yl]butanoic acid
PubChem CID80656687
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name4-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-4-yl]butanoic acid
SMILESCC1(C)CC(=O)N(c2nc(CCCC(=O)O)cs2)C1=O
InChIInChI=1S/C13H16N2O4S/c1-13(2)6-9(16)15(11(13)19)12-14-8(7-20-12)4-3-5-10(17)18/h7H,3-6H2,1-2H3,(H,17,18)
InChIKeyNYASSXLEDSEKKG-UHFFFAOYSA-N
XLogP1.84
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,5-dioxoimidazolidin-1-yl)-1,3-thiazol-4-yl]butanoic acid
CID 114007854
4-[2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-1,3-thiazol-4-yl]butanoic acid
CID 103979360
4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]butanoic acid
CID 80655752
3-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103487569
3-[2-(3,3-dimethylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103488147
2-[2-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)-1,3-thiazol-4-yl]acetic acid
CID 61070368
3-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103487968
4-[2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80656217
4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid
CID 80656385
4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 65301708
3-[2-(4-hydroxy-2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoic acid
CID 168704039
4-[2-(pyrrolidine-1-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655746

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-4-yl]butanoic acid?
The IUPAC name of 4-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-4-yl]butanoic acid (CID 80656687) is 4-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-4-yl]butanoic acid.
What is the SMILES notation for 4-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-4-yl]butanoic acid?
The canonical SMILES for 4-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-4-yl]butanoic acid is CC1(C)CC(=O)N(c2nc(CCCC(=O)O)cs2)C1=O.
What is the InChIKey of 4-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is NYASSXLEDSEKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-13(2)6-9(16)15(11(13)19)12-14-8(7-20-12)4-3-5-10(17)18/h7H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 4-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-4-yl]butanoic acid?
4-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 296.35 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 80656687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).