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

C14H23NO4S — CID 146649346

IUPAC4-[3-(3,3-dimethylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid
SMILESCC(C)(C)CCSC1CC(=O)N(CCCC(=O)O)C1=O
InChIInChI=1S/C14H23NO4S/c1-14(2,3)6-8-20-10-9-11(16)15(13(10)19)7-4-5-12(17)18/h10H,4-9H2,1-3H3,(H,17,18)
InChIKeyLJWKSLZZGJUAFB-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.15
Rot. Bonds7

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

4-[3-(3,3-dimethylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid (PubChem CID 146649346) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is 4-[3-(3,3-dimethylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(3,3-dimethylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid
PubChem CID146649346
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name4-[3-(3,3-dimethylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid
SMILESCC(C)(C)CCSC1CC(=O)N(CCCC(=O)O)C1=O
InChIInChI=1S/C14H23NO4S/c1-14(2,3)6-8-20-10-9-11(16)15(13(10)19)7-4-5-12(17)18/h10H,4-9H2,1-3H3,(H,17,18)
InChIKeyLJWKSLZZGJUAFB-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,3-dimethylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-[3-(3,3-dimethylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid (CID 146649346) is 4-[3-(3,3-dimethylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-(3,3-dimethylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-[3-(3,3-dimethylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid is CC(C)(C)CCSC1CC(=O)N(CCCC(=O)O)C1=O.
What is the InChIKey of 4-[3-(3,3-dimethylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid?
The InChIKey is LJWKSLZZGJUAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-14(2,3)6-8-20-10-9-11(16)15(13(10)19)7-4-5-12(17)18/h10H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 4-[3-(3,3-dimethylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid?
4-[3-(3,3-dimethylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid has a molecular weight of 301.41 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,3-dimethylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 146649346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).