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

C13H23NO5S — CID 43580000

IUPAC4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N(C)C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C13H23NO5S/c1-4-13(5-2,12(16)17)8-11(15)14(3)10-6-7-20(18,19)9-10/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyVVTLAVFBZHIADU-UHFFFAOYSA-N
MW305.40 g/mol
LogP0.91
Rot. Bonds6

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

4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-diethyl-4-oxobutanoic acid (PubChem CID 43580000) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-diethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-diethyl-4-oxobutanoic acid
PubChem CID43580000
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Name4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N(C)C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C13H23NO5S/c1-4-13(5-2,12(16)17)8-11(15)14(3)10-6-7-20(18,19)9-10/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyVVTLAVFBZHIADU-UHFFFAOYSA-N
XLogP0.91
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(1,1-dioxothiolan-3-yl)-methylamino]-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)-methylamino]-2,2-diethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-diethyl-4-oxobutanoic acid (CID 43580000) is 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-diethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-diethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-diethyl-4-oxobutanoic acid is CCC(CC)(CC(=O)N(C)C1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-diethyl-4-oxobutanoic acid?
The InChIKey is VVTLAVFBZHIADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-4-13(5-2,12(16)17)8-11(15)14(3)10-6-7-20(18,19)9-10/h10H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-diethyl-4-oxobutanoic acid?
4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-diethyl-4-oxobutanoic acid has a molecular weight of 305.40 g/mol, XLogP of 0.91, 6 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)-methylamino]-2,2-diethyl-4-oxobutanoic acid is sourced from PubChem (CID 43580000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).