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

C13H20N2O3S — CID 55172834

IUPAC2,2-diethyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)NCc1scnc1C)C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-4-13(5-2,12(17)18)6-11(16)14-7-10-9(3)15-8-19-10/h8H,4-7H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyJKODYGAILOQTHX-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.35
Rot. Bonds7

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

2,2-diethyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid (PubChem CID 55172834) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2,2-diethyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid
PubChem CID55172834
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2,2-diethyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)NCc1scnc1C)C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-4-13(5-2,12(17)18)6-11(16)14-7-10-9(3)15-8-19-10/h8H,4-7H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyJKODYGAILOQTHX-UHFFFAOYSA-N
XLogP2.35
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid (CID 55172834) is 2,2-diethyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid is CCC(CC)(CC(=O)NCc1scnc1C)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid?
The InChIKey is JKODYGAILOQTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-4-13(5-2,12(17)18)6-11(16)14-7-10-9(3)15-8-19-10/h8H,4-7H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 2,2-diethyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid?
2,2-diethyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.35, 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-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 55172834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).