4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-4-oxobutanoic acid

C14H18N2O4 — CID 3076459

IUPAC4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCc1cccc(C)c1NC(=O)CNC(=O)CCC(=O)O
InChIInChI=1S/C14H18N2O4/c1-9-4-3-5-10(2)14(9)16-12(18)8-15-11(17)6-7-13(19)20/h3-5H,6-8H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyZHXJTQUJLICXAK-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.22
Rot. Bonds6

About 4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-4-oxobutanoic acid

4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 3076459) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-4-oxobutanoic acid
PubChem CID3076459
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCc1cccc(C)c1NC(=O)CNC(=O)CCC(=O)O
InChIInChI=1S/C14H18N2O4/c1-9-4-3-5-10(2)14(9)16-12(18)8-15-11(17)6-7-13(19)20/h3-5H,6-8H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyZHXJTQUJLICXAK-UHFFFAOYSA-N
XLogP1.22
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-4-oxobutanoic acid (CID 3076459) is 4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-4-oxobutanoic acid is Cc1cccc(C)c1NC(=O)CNC(=O)CCC(=O)O.
What is the InChIKey of 4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-4-oxobutanoic acid?
The InChIKey is ZHXJTQUJLICXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9-4-3-5-10(2)14(9)16-12(18)8-15-11(17)6-7-13(19)20/h3-5H,6-8H2,1-2H3,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-4-oxobutanoic acid?
4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 278.31 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 3076459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).