3-(2-butyl-1,3-dioxoisoindol-5-yl)propanoic acid

C15H17NO4 — CID 58822045

IUPAC3-(2-butyl-1,3-dioxoisoindol-5-yl)propanoic acid
SMILESCCCCN1C(=O)c2ccc(CCC(=O)O)cc2C1=O
InChIInChI=1S/C15H17NO4/c1-2-3-8-16-14(19)11-6-4-10(5-7-13(17)18)9-12(11)15(16)20/h4,6,9H,2-3,5,7-8H2,1H3,(H,17,18)
InChIKeyVRJPKOCHTRHPSJ-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.10
Rot. Bonds6

About 3-(2-butyl-1,3-dioxoisoindol-5-yl)propanoic acid

3-(2-butyl-1,3-dioxoisoindol-5-yl)propanoic acid (PubChem CID 58822045) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-(2-butyl-1,3-dioxoisoindol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-butyl-1,3-dioxoisoindol-5-yl)propanoic acid
PubChem CID58822045
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name3-(2-butyl-1,3-dioxoisoindol-5-yl)propanoic acid
SMILESCCCCN1C(=O)c2ccc(CCC(=O)O)cc2C1=O
InChIInChI=1S/C15H17NO4/c1-2-3-8-16-14(19)11-6-4-10(5-7-13(17)18)9-12(11)15(16)20/h4,6,9H,2-3,5,7-8H2,1H3,(H,17,18)
InChIKeyVRJPKOCHTRHPSJ-UHFFFAOYSA-N
XLogP2.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-butyl-1,3-dioxoisoindol-5-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid
CID 58821985
5-[4-(1,3-dioxo-2-undecylisoindol-5-yl)phenyl]-2-undecylisoindole-1,3-dione
CID 100956240
3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]propanoic acid
CID 23907857
2-butyl-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 47099803
5-amino-2-dodecylisoindole-1,3-dione
CID 100925036
2-butyl-5-(methylamino)isoindole-1,3-dione
CID 117006264
5-amino-2-decylisoindole-1,3-dione
CID 132514130
5-fluoro-2-nonylisoindole-1,3-dione
CID 3089281
2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)-propan-2-ylamino]acetic acid
CID 119197950
4-(1,3-dioxo-5-prop-1-ynylisoindol-2-yl)butanoic acid
CID 67477596
2-butyl-1,3-dioxo-N-phenylisoindole-5-carboxamide
CID 2598570
2-butyl-N-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 3380293

Frequently Asked Questions

What is the IUPAC name of 3-(2-butyl-1,3-dioxoisoindol-5-yl)propanoic acid?
The IUPAC name of 3-(2-butyl-1,3-dioxoisoindol-5-yl)propanoic acid (CID 58822045) is 3-(2-butyl-1,3-dioxoisoindol-5-yl)propanoic acid.
What is the SMILES notation for 3-(2-butyl-1,3-dioxoisoindol-5-yl)propanoic acid?
The canonical SMILES for 3-(2-butyl-1,3-dioxoisoindol-5-yl)propanoic acid is CCCCN1C(=O)c2ccc(CCC(=O)O)cc2C1=O.
What is the InChIKey of 3-(2-butyl-1,3-dioxoisoindol-5-yl)propanoic acid?
The InChIKey is VRJPKOCHTRHPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-2-3-8-16-14(19)11-6-4-10(5-7-13(17)18)9-12(11)15(16)20/h4,6,9H,2-3,5,7-8H2,1H3,(H,17,18).
What are the key properties of 3-(2-butyl-1,3-dioxoisoindol-5-yl)propanoic acid?
3-(2-butyl-1,3-dioxoisoindol-5-yl)propanoic acid has a molecular weight of 275.30 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butyl-1,3-dioxoisoindol-5-yl)propanoic acid is sourced from PubChem (CID 58822045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).