2,2-diethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoic acid

C14H22N2O3S — CID 115680494

IUPAC2,2-diethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)NC(C)c1ncc(C)s1)C(=O)O
InChIInChI=1S/C14H22N2O3S/c1-5-14(6-2,13(18)19)7-11(17)16-10(4)12-15-8-9(3)20-12/h8,10H,5-7H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyAKWQNNORYDUQOC-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.91
Rot. Bonds7

About 2,2-diethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoic acid

2,2-diethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoic acid (PubChem CID 115680494) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2,2-diethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoic acid
PubChem CID115680494
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name2,2-diethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)NC(C)c1ncc(C)s1)C(=O)O
InChIInChI=1S/C14H22N2O3S/c1-5-14(6-2,13(18)19)7-11(17)16-10(4)12-15-8-9(3)20-12/h8,10H,5-7H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyAKWQNNORYDUQOC-UHFFFAOYSA-N
XLogP2.91
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-phenylbutanamide
CID 110025690
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4-chloro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]butanamide
CID 82110975
2,2-diethyl-4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoic acid
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1-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-propylurea
CID 115680005
(2S)-2-amino-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]butanamide
CID 103814989
1-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 113251523
2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid
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(2S)-2-amino-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]propanamide;dihydrochloride
CID 119898126
(2S)-2-amino-3,3-dimethyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]butanamide;dihydrochloride
CID 119898119
3,5-dibromo-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 103908469
5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]pentanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoic acid (CID 115680494) is 2,2-diethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoic acid is CCC(CC)(CC(=O)NC(C)c1ncc(C)s1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoic acid?
The InChIKey is AKWQNNORYDUQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-5-14(6-2,13(18)19)7-11(17)16-10(4)12-15-8-9(3)20-12/h8,10H,5-7H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2,2-diethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoic acid?
2,2-diethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoic acid has a molecular weight of 298.41 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 115680494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).