N-(4-deuteriobutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide

C12H20N2O3S — CID 58114235

IUPACN-(4-deuteriobutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
SMILES[2H]CCCCNC(=O)CCN1C(=O)CC(SC)C1=O
InChIInChI=1S/C12H20N2O3S/c1-3-4-6-13-10(15)5-7-14-11(16)8-9(18-2)12(14)17/h9H,3-8H2,1-2H3,(H,13,15)/i1D
InChIKeyDJMOHUHWXXGTBG-MICDWDOJSA-N
MW273.38 g/mol
LogP0.78
Rot. Bonds8

About N-(4-deuteriobutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide

N-(4-deuteriobutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide (PubChem CID 58114235) has the molecular formula C12H20N2O3S and a molecular weight of 273.38 g/mol. Its IUPAC name is N-(4-deuteriobutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide.

Molecular Properties

Compound NameN-(4-deuteriobutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
PubChem CID58114235
Molecular FormulaC12H20N2O3S
Molecular Weight273.38 g/mol
Exact Mass273.13
IUPAC NameN-(4-deuteriobutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
SMILES[2H]CCCCNC(=O)CCN1C(=O)CC(SC)C1=O
InChIInChI=1S/C12H20N2O3S/c1-3-4-6-13-10(15)5-7-14-11(16)8-9(18-2)12(14)17/h9H,3-8H2,1-2H3,(H,13,15)/i1D
InChIKeyDJMOHUHWXXGTBG-MICDWDOJSA-N
XLogP0.78
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(4-deuteriobutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide?
The IUPAC name of N-(4-deuteriobutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide (CID 58114235) is N-(4-deuteriobutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide.
What is the SMILES notation for N-(4-deuteriobutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide?
The canonical SMILES for N-(4-deuteriobutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide is [2H]CCCCNC(=O)CCN1C(=O)CC(SC)C1=O.
What is the InChIKey of N-(4-deuteriobutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide?
The InChIKey is DJMOHUHWXXGTBG-MICDWDOJSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-3-4-6-13-10(15)5-7-14-11(16)8-9(18-2)12(14)17/h9H,3-8H2,1-2H3,(H,13,15)/i1D.
What are the key properties of N-(4-deuteriobutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide?
N-(4-deuteriobutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide has a molecular weight of 273.38 g/mol, XLogP of 0.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-deuteriobutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide is sourced from PubChem (CID 58114235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).