3-[acetyl(3-methoxypropyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide

C13H24N2O5S — CID 113117111

IUPAC3-[acetyl(3-methoxypropyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCOCCCN(CCC(=O)NC1CCS(=O)(=O)C1)C(C)=O
InChIInChI=1S/C13H24N2O5S/c1-11(16)15(6-3-8-20-2)7-4-13(17)14-12-5-9-21(18,19)10-12/h12H,3-10H2,1-2H3,(H,14,17)
InChIKeyMDSLFSGAPLXHBK-UHFFFAOYSA-N
MW320.41 g/mol
LogP-0.44
Rot. Bonds8

About 3-[acetyl(3-methoxypropyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide

3-[acetyl(3-methoxypropyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 113117111) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-[acetyl(3-methoxypropyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-[acetyl(3-methoxypropyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID113117111
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Name3-[acetyl(3-methoxypropyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCOCCCN(CCC(=O)NC1CCS(=O)(=O)C1)C(C)=O
InChIInChI=1S/C13H24N2O5S/c1-11(16)15(6-3-8-20-2)7-4-13(17)14-12-5-9-21(18,19)10-12/h12H,3-10H2,1-2H3,(H,14,17)
InChIKeyMDSLFSGAPLXHBK-UHFFFAOYSA-N
XLogP-0.44
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-[3-methoxypropyl(methylsulfonyl)amino]acetamide
CID 113149462
3-[acetyl(benzyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113118228
3-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113119754
3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113121103
N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111652236
2-[acetyl(3-methoxypropyl)amino]-N-cycloheptylacetamide
CID 113160065
N-(1,1-dioxothiolan-3-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 109026291
2-[acetyl(oxolan-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 113160234
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
N-(1,1-dioxothiolan-3-yl)-2-[2-methoxyethyl(methylsulfonyl)amino]acetamide
CID 113149272
6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid
CID 43529555
3-[butyl(methylsulfonyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113136680

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(3-methoxypropyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-[acetyl(3-methoxypropyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide (CID 113117111) is 3-[acetyl(3-methoxypropyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-[acetyl(3-methoxypropyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-[acetyl(3-methoxypropyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide is COCCCN(CCC(=O)NC1CCS(=O)(=O)C1)C(C)=O.
What is the InChIKey of 3-[acetyl(3-methoxypropyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is MDSLFSGAPLXHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5S/c1-11(16)15(6-3-8-20-2)7-4-13(17)14-12-5-9-21(18,19)10-12/h12H,3-10H2,1-2H3,(H,14,17).
What are the key properties of 3-[acetyl(3-methoxypropyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
3-[acetyl(3-methoxypropyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 320.41 g/mol, XLogP of -0.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(3-methoxypropyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 113117111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).