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

C13H17NO4 — CID 70508088

IUPAC4-(2,6-dimethylanilino)-3-methoxy-4-oxobutanoic acid
SMILESCOC(CC(=O)O)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C13H17NO4/c1-8-5-4-6-9(2)12(8)14-13(17)10(18-3)7-11(15)16/h4-6,10H,7H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyGDONQUYZOYZDDY-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.73
Rot. Bonds5

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

4-(2,6-dimethylanilino)-3-methoxy-4-oxobutanoic acid (PubChem CID 70508088) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-(2,6-dimethylanilino)-3-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,6-dimethylanilino)-3-methoxy-4-oxobutanoic acid
PubChem CID70508088
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-(2,6-dimethylanilino)-3-methoxy-4-oxobutanoic acid
SMILESCOC(CC(=O)O)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C13H17NO4/c1-8-5-4-6-9(2)12(8)14-13(17)10(18-3)7-11(15)16/h4-6,10H,7H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyGDONQUYZOYZDDY-UHFFFAOYSA-N
XLogP1.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylanilino)-3-methoxy-4-oxobutanoic acid?
The IUPAC name of 4-(2,6-dimethylanilino)-3-methoxy-4-oxobutanoic acid (CID 70508088) is 4-(2,6-dimethylanilino)-3-methoxy-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,6-dimethylanilino)-3-methoxy-4-oxobutanoic acid?
The canonical SMILES for 4-(2,6-dimethylanilino)-3-methoxy-4-oxobutanoic acid is COC(CC(=O)O)C(=O)Nc1c(C)cccc1C.
What is the InChIKey of 4-(2,6-dimethylanilino)-3-methoxy-4-oxobutanoic acid?
The InChIKey is GDONQUYZOYZDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-5-4-6-9(2)12(8)14-13(17)10(18-3)7-11(15)16/h4-6,10H,7H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 4-(2,6-dimethylanilino)-3-methoxy-4-oxobutanoic acid?
4-(2,6-dimethylanilino)-3-methoxy-4-oxobutanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylanilino)-3-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 70508088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).