4-[2-cyanoethyl(2-methylpropyl)amino]-2,2-diethyl-4-oxobutanoic acid

C15H26N2O3 — CID 60950314

IUPAC4-[2-cyanoethyl(2-methylpropyl)amino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N(CCC#N)CC(C)C)C(=O)O
InChIInChI=1S/C15H26N2O3/c1-5-15(6-2,14(19)20)10-13(18)17(9-7-8-16)11-12(3)4/h12H,5-7,9-11H2,1-4H3,(H,19,20)
InChIKeyXOONTZBEOGLYGF-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.67
Rot. Bonds9

About 4-[2-cyanoethyl(2-methylpropyl)amino]-2,2-diethyl-4-oxobutanoic acid

4-[2-cyanoethyl(2-methylpropyl)amino]-2,2-diethyl-4-oxobutanoic acid (PubChem CID 60950314) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 4-[2-cyanoethyl(2-methylpropyl)amino]-2,2-diethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-cyanoethyl(2-methylpropyl)amino]-2,2-diethyl-4-oxobutanoic acid
PubChem CID60950314
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name4-[2-cyanoethyl(2-methylpropyl)amino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N(CCC#N)CC(C)C)C(=O)O
InChIInChI=1S/C15H26N2O3/c1-5-15(6-2,14(19)20)10-13(18)17(9-7-8-16)11-12(3)4/h12H,5-7,9-11H2,1-4H3,(H,19,20)
InChIKeyXOONTZBEOGLYGF-UHFFFAOYSA-N
XLogP2.67
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-diethyl-4-[ethyl(2-methylpropyl)amino]-4-oxobutanoic acid
CID 43437635
2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]-2-methylpropanoic acid
CID 62821344
N-(2-cyanoethyl)-2,2-dimethyl-N-(2-methylpropyl)propanamide
CID 60659898
4-[1-cyanopropan-2-yl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid
CID 63223026
N-(2-cyanoethyl)-3-(ethylamino)-N-(2-methylpropyl)butanamide
CID 62837091
(2S)-2-amino-N-(2-cyanoethyl)-3-methyl-N-(2-methylpropyl)butanamide
CID 61162671
5-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)hexanamide
CID 82852097
(2S)-2-amino-N-(2-cyanoethyl)-3-methyl-N-(2-methylpropyl)pentanamide
CID 61174632
5-chloro-N-(2-cyanoethyl)-N-(2-methylpropyl)pentanamide
CID 60948839
2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide
CID 60963440
(2R)-2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide
CID 78973558
N-(2-cyanoethyl)-N-(2-methylpropyl)-2-sulfanylpropanamide
CID 107026876

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyanoethyl(2-methylpropyl)amino]-2,2-diethyl-4-oxobutanoic acid?
The IUPAC name of 4-[2-cyanoethyl(2-methylpropyl)amino]-2,2-diethyl-4-oxobutanoic acid (CID 60950314) is 4-[2-cyanoethyl(2-methylpropyl)amino]-2,2-diethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-cyanoethyl(2-methylpropyl)amino]-2,2-diethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[2-cyanoethyl(2-methylpropyl)amino]-2,2-diethyl-4-oxobutanoic acid is CCC(CC)(CC(=O)N(CCC#N)CC(C)C)C(=O)O.
What is the InChIKey of 4-[2-cyanoethyl(2-methylpropyl)amino]-2,2-diethyl-4-oxobutanoic acid?
The InChIKey is XOONTZBEOGLYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-5-15(6-2,14(19)20)10-13(18)17(9-7-8-16)11-12(3)4/h12H,5-7,9-11H2,1-4H3,(H,19,20).
What are the key properties of 4-[2-cyanoethyl(2-methylpropyl)amino]-2,2-diethyl-4-oxobutanoic acid?
4-[2-cyanoethyl(2-methylpropyl)amino]-2,2-diethyl-4-oxobutanoic acid has a molecular weight of 282.38 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyanoethyl(2-methylpropyl)amino]-2,2-diethyl-4-oxobutanoic acid is sourced from PubChem (CID 60950314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).