4-[3-(3-ethoxy-3-methylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid

C15H25NO5S — CID 146649470

IUPAC4-[3-(3-ethoxy-3-methylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid
SMILESCCOC(C)(C)CCSC1CC(=O)N(CCCC(=O)O)C1=O
InChIInChI=1S/C15H25NO5S/c1-4-21-15(2,3)7-9-22-11-10-12(17)16(14(11)20)8-5-6-13(18)19/h11H,4-10H2,1-3H3,(H,18,19)
InChIKeySUFQKRIGJNTRMZ-UHFFFAOYSA-N
MW331.43 g/mol
LogP1.92
Rot. Bonds10

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

4-[3-(3-ethoxy-3-methylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid (PubChem CID 146649470) has the molecular formula C15H25NO5S and a molecular weight of 331.43 g/mol. Its IUPAC name is 4-[3-(3-ethoxy-3-methylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(3-ethoxy-3-methylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid
PubChem CID146649470
Molecular FormulaC15H25NO5S
Molecular Weight331.43 g/mol
Exact Mass331.15
IUPAC Name4-[3-(3-ethoxy-3-methylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid
SMILESCCOC(C)(C)CCSC1CC(=O)N(CCCC(=O)O)C1=O
InChIInChI=1S/C15H25NO5S/c1-4-21-15(2,3)7-9-22-11-10-12(17)16(14(11)20)8-5-6-13(18)19/h11H,4-10H2,1-3H3,(H,18,19)
InChIKeySUFQKRIGJNTRMZ-UHFFFAOYSA-N
XLogP1.92
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethoxy-3-methylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-[3-(3-ethoxy-3-methylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid (CID 146649470) is 4-[3-(3-ethoxy-3-methylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-(3-ethoxy-3-methylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-[3-(3-ethoxy-3-methylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid is CCOC(C)(C)CCSC1CC(=O)N(CCCC(=O)O)C1=O.
What is the InChIKey of 4-[3-(3-ethoxy-3-methylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid?
The InChIKey is SUFQKRIGJNTRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5S/c1-4-21-15(2,3)7-9-22-11-10-12(17)16(14(11)20)8-5-6-13(18)19/h11H,4-10H2,1-3H3,(H,18,19).
What are the key properties of 4-[3-(3-ethoxy-3-methylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid?
4-[3-(3-ethoxy-3-methylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid has a molecular weight of 331.43 g/mol, XLogP of 1.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-ethoxy-3-methylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 146649470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).