3-[3-[2-(3-methoxy-3-methylbutoxy)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide

C15H26N2O5S — CID 121371541

IUPAC3-[3-[2-(3-methoxy-3-methylbutoxy)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide
SMILESCOC(C)(C)CCOCCSC1CC(=O)N(CCC(N)=O)C1=O
InChIInChI=1S/C15H26N2O5S/c1-15(2,21-3)5-7-22-8-9-23-11-10-13(19)17(14(11)20)6-4-12(16)18/h11H,4-10H2,1-3H3,(H2,16,18)
InChIKeyBHCDMDGROYOCIC-UHFFFAOYSA-N
MW346.45 g/mol
LogP0.55
Rot. Bonds11

About 3-[3-[2-(3-methoxy-3-methylbutoxy)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide

3-[3-[2-(3-methoxy-3-methylbutoxy)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide (PubChem CID 121371541) has the molecular formula C15H26N2O5S and a molecular weight of 346.45 g/mol. Its IUPAC name is 3-[3-[2-(3-methoxy-3-methylbutoxy)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide.

Molecular Properties

Compound Name3-[3-[2-(3-methoxy-3-methylbutoxy)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide
PubChem CID121371541
Molecular FormulaC15H26N2O5S
Molecular Weight346.45 g/mol
Exact Mass346.16
IUPAC Name3-[3-[2-(3-methoxy-3-methylbutoxy)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide
SMILESCOC(C)(C)CCOCCSC1CC(=O)N(CCC(N)=O)C1=O
InChIInChI=1S/C15H26N2O5S/c1-15(2,21-3)5-7-22-8-9-23-11-10-13(19)17(14(11)20)6-4-12(16)18/h11H,4-10H2,1-3H3,(H2,16,18)
InChIKeyBHCDMDGROYOCIC-UHFFFAOYSA-N
XLogP0.55
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3-methoxy-3-methylbutoxy)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide?
The IUPAC name of 3-[3-[2-(3-methoxy-3-methylbutoxy)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide (CID 121371541) is 3-[3-[2-(3-methoxy-3-methylbutoxy)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide.
What is the SMILES notation for 3-[3-[2-(3-methoxy-3-methylbutoxy)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide?
The canonical SMILES for 3-[3-[2-(3-methoxy-3-methylbutoxy)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide is COC(C)(C)CCOCCSC1CC(=O)N(CCC(N)=O)C1=O.
What is the InChIKey of 3-[3-[2-(3-methoxy-3-methylbutoxy)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide?
The InChIKey is BHCDMDGROYOCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O5S/c1-15(2,21-3)5-7-22-8-9-23-11-10-13(19)17(14(11)20)6-4-12(16)18/h11H,4-10H2,1-3H3,(H2,16,18).
What are the key properties of 3-[3-[2-(3-methoxy-3-methylbutoxy)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide?
3-[3-[2-(3-methoxy-3-methylbutoxy)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide has a molecular weight of 346.45 g/mol, XLogP of 0.55, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3-methoxy-3-methylbutoxy)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide is sourced from PubChem (CID 121371541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).