2,2-diethyl-4-[2-hydroxyethyl(propan-2-yl)amino]-4-oxobutanoic acid

C13H25NO4 — CID 43578399

IUPAC2,2-diethyl-4-[2-hydroxyethyl(propan-2-yl)amino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N(CCO)C(C)C)C(=O)O
InChIInChI=1S/C13H25NO4/c1-5-13(6-2,12(17)18)9-11(16)14(7-8-15)10(3)4/h10,15H,5-9H2,1-4H3,(H,17,18)
InChIKeyNCQZRRMTXPTNFG-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.50
Rot. Bonds8

About 2,2-diethyl-4-[2-hydroxyethyl(propan-2-yl)amino]-4-oxobutanoic acid

2,2-diethyl-4-[2-hydroxyethyl(propan-2-yl)amino]-4-oxobutanoic acid (PubChem CID 43578399) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2,2-diethyl-4-[2-hydroxyethyl(propan-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[2-hydroxyethyl(propan-2-yl)amino]-4-oxobutanoic acid
PubChem CID43578399
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name2,2-diethyl-4-[2-hydroxyethyl(propan-2-yl)amino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N(CCO)C(C)C)C(=O)O
InChIInChI=1S/C13H25NO4/c1-5-13(6-2,12(17)18)9-11(16)14(7-8-15)10(3)4/h10,15H,5-9H2,1-4H3,(H,17,18)
InChIKeyNCQZRRMTXPTNFG-UHFFFAOYSA-N
XLogP1.50
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-Diethyl-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 60951404
4-[2-Hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 60951969
4-[2,2-Difluoroethyl(2-hydroxyethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 107478955
4-[2,2-Difluoroethyl(2-hydroxyethyl)amino]-2,2-diethyl-4-oxobutanoic acid
CID 107478977
1-(3,3-Dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;methanol
CID 142038722
2,2-Diethyl-4-morpholin-4-yl-4-oxobutanoic acid
CID 43437329
4-(Diethylamino)-2,2-diethyl-4-oxobutanoic acid
CID 43437333
2-Methyl-4-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 43437379
2,2-Diethyl-4-[methyl(propan-2-yl)amino]-4-oxobutanoic acid
CID 43437380
4-(Dipropylamino)-2,2-diethyl-4-oxobutanoic acid
CID 43437391
2,2-Diethyl-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid
CID 43437398
4-[Cyclohexyl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid
CID 43437417

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[2-hydroxyethyl(propan-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-[2-hydroxyethyl(propan-2-yl)amino]-4-oxobutanoic acid (CID 43578399) is 2,2-diethyl-4-[2-hydroxyethyl(propan-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[2-hydroxyethyl(propan-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-[2-hydroxyethyl(propan-2-yl)amino]-4-oxobutanoic acid is CCC(CC)(CC(=O)N(CCO)C(C)C)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[2-hydroxyethyl(propan-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is NCQZRRMTXPTNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-5-13(6-2,12(17)18)9-11(16)14(7-8-15)10(3)4/h10,15H,5-9H2,1-4H3,(H,17,18).
What are the key properties of 2,2-diethyl-4-[2-hydroxyethyl(propan-2-yl)amino]-4-oxobutanoic acid?
2,2-diethyl-4-[2-hydroxyethyl(propan-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 259.35 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[2-hydroxyethyl(propan-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 43578399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).