2,2-diethyl-4-(3-methylbut-2-enylamino)-4-oxobutanoic acid

C13H23NO3 — CID 103517333

IUPAC2,2-diethyl-4-(3-methylbut-2-enylamino)-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)NCC=C(C)C)C(=O)O
InChIInChI=1S/C13H23NO3/c1-5-13(6-2,12(16)17)9-11(15)14-8-7-10(3)4/h7H,5-6,8-9H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyQWGASDSKZLQASV-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.35
Rot. Bonds7

About 2,2-diethyl-4-(3-methylbut-2-enylamino)-4-oxobutanoic acid

2,2-diethyl-4-(3-methylbut-2-enylamino)-4-oxobutanoic acid (PubChem CID 103517333) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2,2-diethyl-4-(3-methylbut-2-enylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-(3-methylbut-2-enylamino)-4-oxobutanoic acid
PubChem CID103517333
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name2,2-diethyl-4-(3-methylbut-2-enylamino)-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)NCC=C(C)C)C(=O)O
InChIInChI=1S/C13H23NO3/c1-5-13(6-2,12(16)17)9-11(15)14-8-7-10(3)4/h7H,5-6,8-9H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyQWGASDSKZLQASV-UHFFFAOYSA-N
XLogP2.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,2-diethyl-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid
CID 54867747
2,2-diethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid
CID 43529729
2,2-diethyl-4-(2-methoxyethylamino)-4-oxobutanoic acid
CID 43529310
2,2-diethyl-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-4-oxobutanoic acid
CID 115358209
2,2-diethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid
CID 104759072
2,2-diethyl-4-oxo-4-(pent-4-ynylamino)butanoic acid
CID 103206484
2,2-diethyl-4-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid
CID 54867533
4-[[4-(cyclopropylamino)-4-oxobutyl]amino]-2,2-diethyl-4-oxobutanoic acid
CID 79377280
acetic acid;2,2-diethylbutanoic acid
CID 162011618
4-(cyclopropylamino)-2,2-diethyl-4-oxobutanoic acid
CID 43529328
2,2-diethyl-4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 43397365
4-[[1-(dimethylamino)cyclopentyl]methylamino]-2,2-diethyl-4-oxobutanoic acid
CID 83107807

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-(3-methylbut-2-enylamino)-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-(3-methylbut-2-enylamino)-4-oxobutanoic acid (CID 103517333) is 2,2-diethyl-4-(3-methylbut-2-enylamino)-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-(3-methylbut-2-enylamino)-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-(3-methylbut-2-enylamino)-4-oxobutanoic acid is CCC(CC)(CC(=O)NCC=C(C)C)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-(3-methylbut-2-enylamino)-4-oxobutanoic acid?
The InChIKey is QWGASDSKZLQASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-5-13(6-2,12(16)17)9-11(15)14-8-7-10(3)4/h7H,5-6,8-9H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2,2-diethyl-4-(3-methylbut-2-enylamino)-4-oxobutanoic acid?
2,2-diethyl-4-(3-methylbut-2-enylamino)-4-oxobutanoic acid has a molecular weight of 241.33 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-(3-methylbut-2-enylamino)-4-oxobutanoic acid is sourced from PubChem (CID 103517333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).