2,2-diethyl-4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid

C13H23NO3S — CID 43437651

IUPAC2,2-diethyl-4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N(C)C1CCSC1)C(=O)O
InChIInChI=1S/C13H23NO3S/c1-4-13(5-2,12(16)17)8-11(15)14(3)10-6-7-18-9-10/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyMDKMKMCDZZAZPR-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.23
Rot. Bonds6

About 2,2-diethyl-4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid

2,2-diethyl-4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid (PubChem CID 43437651) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2,2-diethyl-4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid
PubChem CID43437651
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name2,2-diethyl-4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N(C)C1CCSC1)C(=O)O
InChIInChI=1S/C13H23NO3S/c1-4-13(5-2,12(16)17)8-11(15)14(3)10-6-7-18-9-10/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyMDKMKMCDZZAZPR-UHFFFAOYSA-N
XLogP2.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2-diethyl-4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(2-Methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoic acid
CID 59752142
4-[3-(3,3-Dimethylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid
CID 146649346
4-[3-(3-Ethyl-3-methylpentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid
CID 146649888
4-[Methyl(thiolan-3-yl)amino]-4-oxobutanoic acid
CID 43296387
1-[2-[Methyl(thiolan-3-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43437086
2-(3,3-Diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
CID 43437420
2,2-Diethyl-4-oxo-4-thiomorpholin-4-ylbutanoic acid
CID 43437556
2-Methyl-4-[methyl(thiolan-3-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 43437650
4-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43579949
4-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2,2-diethyl-4-oxobutanoic acid
CID 43579950
4-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43579999
4-[(1,1-Dioxothiolan-3-yl)-methylamino]-2,2-diethyl-4-oxobutanoic acid
CID 43580000

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid (CID 43437651) is 2,2-diethyl-4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid is CCC(CC)(CC(=O)N(C)C1CCSC1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid?
The InChIKey is MDKMKMCDZZAZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-4-13(5-2,12(16)17)8-11(15)14(3)10-6-7-18-9-10/h10H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 2,2-diethyl-4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid?
2,2-diethyl-4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid has a molecular weight of 273.40 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 43437651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).