4-amino-2-(4-butyl-1,3-dioxoisoindol-2-yl)-4-oxobutanoic acid

C16H18N2O5 — CID 22612887

IUPAC4-amino-2-(4-butyl-1,3-dioxoisoindol-2-yl)-4-oxobutanoic acid
SMILESCCCCc1cccc2c1C(=O)N(C(CC(N)=O)C(=O)O)C2=O
InChIInChI=1S/C16H18N2O5/c1-2-3-5-9-6-4-7-10-13(9)15(21)18(14(10)20)11(16(22)23)8-12(17)19/h4,6-7,11H,2-3,5,8H2,1H3,(H2,17,19)(H,22,23)
InChIKeyYJVAEMRBOALCAK-UHFFFAOYSA-N
MW318.33 g/mol
LogP0.95
Rot. Bonds7

About 4-amino-2-(4-butyl-1,3-dioxoisoindol-2-yl)-4-oxobutanoic acid

4-amino-2-(4-butyl-1,3-dioxoisoindol-2-yl)-4-oxobutanoic acid (PubChem CID 22612887) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-amino-2-(4-butyl-1,3-dioxoisoindol-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-(4-butyl-1,3-dioxoisoindol-2-yl)-4-oxobutanoic acid
PubChem CID22612887
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name4-amino-2-(4-butyl-1,3-dioxoisoindol-2-yl)-4-oxobutanoic acid
SMILESCCCCc1cccc2c1C(=O)N(C(CC(N)=O)C(=O)O)C2=O
InChIInChI=1S/C16H18N2O5/c1-2-3-5-9-6-4-7-10-13(9)15(21)18(14(10)20)11(16(22)23)8-12(17)19/h4,6-7,11H,2-3,5,8H2,1H3,(H2,17,19)(H,22,23)
InChIKeyYJVAEMRBOALCAK-UHFFFAOYSA-N
XLogP0.95
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-butyl-1,3-dioxoisoindol-2-yl)-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-(4-butyl-1,3-dioxoisoindol-2-yl)-4-oxobutanoic acid (CID 22612887) is 4-amino-2-(4-butyl-1,3-dioxoisoindol-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-(4-butyl-1,3-dioxoisoindol-2-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-(4-butyl-1,3-dioxoisoindol-2-yl)-4-oxobutanoic acid is CCCCc1cccc2c1C(=O)N(C(CC(N)=O)C(=O)O)C2=O.
What is the InChIKey of 4-amino-2-(4-butyl-1,3-dioxoisoindol-2-yl)-4-oxobutanoic acid?
The InChIKey is YJVAEMRBOALCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-2-3-5-9-6-4-7-10-13(9)15(21)18(14(10)20)11(16(22)23)8-12(17)19/h4,6-7,11H,2-3,5,8H2,1H3,(H2,17,19)(H,22,23).
What are the key properties of 4-amino-2-(4-butyl-1,3-dioxoisoindol-2-yl)-4-oxobutanoic acid?
4-amino-2-(4-butyl-1,3-dioxoisoindol-2-yl)-4-oxobutanoic acid has a molecular weight of 318.33 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-butyl-1,3-dioxoisoindol-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 22612887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).