4-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C14H25NO5S — CID 43579949

IUPAC4-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCCN(C(=O)CC(C)(C(=O)O)C(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H25NO5S/c1-5-15(11-6-7-21(19,20)9-11)12(16)8-14(4,10(2)3)13(17)18/h10-11H,5-9H2,1-4H3,(H,17,18)
InChIKeyFGOJHKZOIUXKMN-UHFFFAOYSA-N
MW319.42 g/mol
LogP1.16
Rot. Bonds6

About 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 43579949) 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-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID43579949
Molecular FormulaC14H25NO5S
Molecular Weight319.42 g/mol
Exact Mass319.15
IUPAC Name4-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCCN(C(=O)CC(C)(C(=O)O)C(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H25NO5S/c1-5-15(11-6-7-21(19,20)9-11)12(16)8-14(4,10(2)3)13(17)18/h10-11H,5-9H2,1-4H3,(H,17,18)
InChIKeyFGOJHKZOIUXKMN-UHFFFAOYSA-N
XLogP1.16
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic 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
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
4-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2,2-diethyl-4-oxobutanoic acid
CID 43579950

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 43579949) is 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CCN(C(=O)CC(C)(C(=O)O)C(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is FGOJHKZOIUXKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5S/c1-5-15(11-6-7-21(19,20)9-11)12(16)8-14(4,10(2)3)13(17)18/h10-11H,5-9H2,1-4H3,(H,17,18).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 319.42 g/mol, XLogP of 1.16, 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)-ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 43579949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).