3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-propylpropanamide

C12H19N3O4S — CID 71047539

IUPAC3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-propylpropanamide
SMILESCCCNC(=O)CCN1C(=O)CC(SCC(N)=O)C1=O
InChIInChI=1S/C12H19N3O4S/c1-2-4-14-10(17)3-5-15-11(18)6-8(12(15)19)20-7-9(13)16/h8H,2-7H2,1H3,(H2,13,16)(H,14,17)
InChIKeySPENTSAZTOVMPC-UHFFFAOYSA-N
MW301.37 g/mol
LogP-0.75
Rot. Bonds8

About 3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-propylpropanamide

3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-propylpropanamide (PubChem CID 71047539) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-propylpropanamide.

Molecular Properties

Compound Name3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-propylpropanamide
PubChem CID71047539
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-propylpropanamide
SMILESCCCNC(=O)CCN1C(=O)CC(SCC(N)=O)C1=O
InChIInChI=1S/C12H19N3O4S/c1-2-4-14-10(17)3-5-15-11(18)6-8(12(15)19)20-7-9(13)16/h8H,2-7H2,1H3,(H2,13,16)(H,14,17)
InChIKeySPENTSAZTOVMPC-UHFFFAOYSA-N
XLogP-0.75
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
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 3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-propylpropanamide?
The IUPAC name of 3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-propylpropanamide (CID 71047539) is 3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-propylpropanamide.
What is the SMILES notation for 3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-propylpropanamide?
The canonical SMILES for 3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-propylpropanamide is CCCNC(=O)CCN1C(=O)CC(SCC(N)=O)C1=O.
What is the InChIKey of 3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-propylpropanamide?
The InChIKey is SPENTSAZTOVMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-2-4-14-10(17)3-5-15-11(18)6-8(12(15)19)20-7-9(13)16/h8H,2-7H2,1H3,(H2,13,16)(H,14,17).
What are the key properties of 3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-propylpropanamide?
3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-propylpropanamide has a molecular weight of 301.37 g/mol, XLogP of -0.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-propylpropanamide is sourced from PubChem (CID 71047539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).