4-[(1,1-dioxothiolan-3-yl)-ethylamino]-2,2-diethyl-4-oxobutanoic acid

C14H25NO5S — CID 43579950

IUPAC4-[(1,1-dioxothiolan-3-yl)-ethylamino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCN(C(=O)CC(CC)(CC)C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H25NO5S/c1-4-14(5-2,13(17)18)9-12(16)15(6-3)11-7-8-21(19,20)10-11/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyHXVKIYGXYHHYPC-UHFFFAOYSA-N
MW319.42 g/mol
LogP1.30
Rot. Bonds7

About 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-2,2-diethyl-4-oxobutanoic acid

4-[(1,1-dioxothiolan-3-yl)-ethylamino]-2,2-diethyl-4-oxobutanoic acid (PubChem CID 43579950) has the molecular formula C14H25NO5S and a molecular weight of 319.42 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-2,2-diethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)-ethylamino]-2,2-diethyl-4-oxobutanoic acid
PubChem CID43579950
Molecular FormulaC14H25NO5S
Molecular Weight319.42 g/mol
Exact Mass319.15
IUPAC Name4-[(1,1-dioxothiolan-3-yl)-ethylamino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCN(C(=O)CC(CC)(CC)C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H25NO5S/c1-4-14(5-2,13(17)18)9-12(16)15(6-3)11-7-8-21(19,20)10-11/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyHXVKIYGXYHHYPC-UHFFFAOYSA-N
XLogP1.30
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-2,2-diethyl-4-oxobutanoic acid with MolForge

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Related Compounds

4-[3-Ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 58091826
4-[(1,1-Dioxothiolan-3-yl)-propylamino]-4-oxobutanoic acid
CID 3695198
4-[(1,1-Dioxothiolan-3-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43397132
1-[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43399750
4-[(1,1-Dioxothiolan-3-yl)-ethylamino]-4-oxobutanoic acid
CID 43399751
1-[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43399758
4-[(1,1-Dioxothiolan-3-yl)-methylamino]-4-oxobutanoic acid
CID 43399759
2-(3-Methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfonylbutanoic acid
CID 43437523
2-(3,3-Diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylsulfonylbutanoic acid
CID 43437524
2-Methyl-4-[methyl(thiolan-3-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 43437650
2,2-Diethyl-4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid
CID 43437651
4-[(1,1-Dioxothiolan-3-yl)amino]-2,2-diethyl-4-oxobutanoic acid
CID 43529556

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-2,2-diethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-2,2-diethyl-4-oxobutanoic acid (CID 43579950) is 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-2,2-diethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-2,2-diethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-2,2-diethyl-4-oxobutanoic acid is CCN(C(=O)CC(CC)(CC)C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-2,2-diethyl-4-oxobutanoic acid?
The InChIKey is HXVKIYGXYHHYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5S/c1-4-14(5-2,13(17)18)9-12(16)15(6-3)11-7-8-21(19,20)10-11/h11H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-2,2-diethyl-4-oxobutanoic acid?
4-[(1,1-dioxothiolan-3-yl)-ethylamino]-2,2-diethyl-4-oxobutanoic acid has a molecular weight of 319.42 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-2,2-diethyl-4-oxobutanoic acid is sourced from PubChem (CID 43579950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).