3-acetyloxy-4-(2,6-dimethylanilino)-4-oxobutanoic acid

C14H17NO5 — CID 70509321

IUPAC3-acetyloxy-4-(2,6-dimethylanilino)-4-oxobutanoic acid
SMILESCC(=O)OC(CC(=O)O)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C14H17NO5/c1-8-5-4-6-9(2)13(8)15-14(19)11(7-12(17)18)20-10(3)16/h4-6,11H,7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyAOKLRAIREAGGOY-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.65
Rot. Bonds5

About 3-acetyloxy-4-(2,6-dimethylanilino)-4-oxobutanoic acid

3-acetyloxy-4-(2,6-dimethylanilino)-4-oxobutanoic acid (PubChem CID 70509321) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 3-acetyloxy-4-(2,6-dimethylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-acetyloxy-4-(2,6-dimethylanilino)-4-oxobutanoic acid
PubChem CID70509321
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name3-acetyloxy-4-(2,6-dimethylanilino)-4-oxobutanoic acid
SMILESCC(=O)OC(CC(=O)O)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C14H17NO5/c1-8-5-4-6-9(2)13(8)15-14(19)11(7-12(17)18)20-10(3)16/h4-6,11H,7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyAOKLRAIREAGGOY-UHFFFAOYSA-N
XLogP1.65
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-4-(2,6-dimethylanilino)-4-oxobutanoic acid?
The IUPAC name of 3-acetyloxy-4-(2,6-dimethylanilino)-4-oxobutanoic acid (CID 70509321) is 3-acetyloxy-4-(2,6-dimethylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 3-acetyloxy-4-(2,6-dimethylanilino)-4-oxobutanoic acid?
The canonical SMILES for 3-acetyloxy-4-(2,6-dimethylanilino)-4-oxobutanoic acid is CC(=O)OC(CC(=O)O)C(=O)Nc1c(C)cccc1C.
What is the InChIKey of 3-acetyloxy-4-(2,6-dimethylanilino)-4-oxobutanoic acid?
The InChIKey is AOKLRAIREAGGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-8-5-4-6-9(2)13(8)15-14(19)11(7-12(17)18)20-10(3)16/h4-6,11H,7H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 3-acetyloxy-4-(2,6-dimethylanilino)-4-oxobutanoic acid?
3-acetyloxy-4-(2,6-dimethylanilino)-4-oxobutanoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-4-(2,6-dimethylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 70509321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).