N-(3-methylbutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide

C13H22N2O3S — CID 134506978

IUPACN-(3-methylbutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
SMILESCSC1CC(=O)N(CCC(=O)NCCC(C)C)C1=O
InChIInChI=1S/C13H22N2O3S/c1-9(2)4-6-14-11(16)5-7-15-12(17)8-10(19-3)13(15)18/h9-10H,4-8H2,1-3H3,(H,14,16)
InChIKeyVYSQFMYFKPKSSD-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.03
Rot. Bonds7

About N-(3-methylbutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide

N-(3-methylbutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide (PubChem CID 134506978) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-(3-methylbutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
PubChem CID134506978
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC NameN-(3-methylbutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
SMILESCSC1CC(=O)N(CCC(=O)NCCC(C)C)C1=O
InChIInChI=1S/C13H22N2O3S/c1-9(2)4-6-14-11(16)5-7-15-12(17)8-10(19-3)13(15)18/h9-10H,4-8H2,1-3H3,(H,14,16)
InChIKeyVYSQFMYFKPKSSD-UHFFFAOYSA-N
XLogP1.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.03
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 N-(3-methylbutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide?
The IUPAC name of N-(3-methylbutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide (CID 134506978) is N-(3-methylbutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide.
What is the SMILES notation for N-(3-methylbutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide?
The canonical SMILES for N-(3-methylbutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide is CSC1CC(=O)N(CCC(=O)NCCC(C)C)C1=O.
What is the InChIKey of N-(3-methylbutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide?
The InChIKey is VYSQFMYFKPKSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-9(2)4-6-14-11(16)5-7-15-12(17)8-10(19-3)13(15)18/h9-10H,4-8H2,1-3H3,(H,14,16).
What are the key properties of N-(3-methylbutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide?
N-(3-methylbutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide has a molecular weight of 286.40 g/mol, XLogP of 1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide is sourced from PubChem (CID 134506978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).