2-(2,5-dioxopyrrolidin-1-yl)-6-(prop-2-enoylamino)hexanoic acid

C13H18N2O5 — CID 69006843

IUPAC2-(2,5-dioxopyrrolidin-1-yl)-6-(prop-2-enoylamino)hexanoic acid
SMILESC=CC(=O)NCCCCC(C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C13H18N2O5/c1-2-10(16)14-8-4-3-5-9(13(19)20)15-11(17)6-7-12(15)18/h2,9H,1,3-8H2,(H,14,16)(H,19,20)
InChIKeyONYRJUIKZJVUCG-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.06
Rot. Bonds8

About 2-(2,5-dioxopyrrolidin-1-yl)-6-(prop-2-enoylamino)hexanoic acid

2-(2,5-dioxopyrrolidin-1-yl)-6-(prop-2-enoylamino)hexanoic acid (PubChem CID 69006843) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)-6-(prop-2-enoylamino)hexanoic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-1-yl)-6-(prop-2-enoylamino)hexanoic acid
PubChem CID69006843
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-(2,5-dioxopyrrolidin-1-yl)-6-(prop-2-enoylamino)hexanoic acid
SMILESC=CC(=O)NCCCCC(C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C13H18N2O5/c1-2-10(16)14-8-4-3-5-9(13(19)20)15-11(17)6-7-12(15)18/h2,9H,1,3-8H2,(H,14,16)(H,19,20)
InChIKeyONYRJUIKZJVUCG-UHFFFAOYSA-N
XLogP0.06
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(2,5-dioxopyrrolidin-1-yl)-6-(prop-2-enoylamino)hexanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-6-(prop-2-enoylamino)hexanoic acid?
The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-6-(prop-2-enoylamino)hexanoic acid (CID 69006843) is 2-(2,5-dioxopyrrolidin-1-yl)-6-(prop-2-enoylamino)hexanoic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)-6-(prop-2-enoylamino)hexanoic acid?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)-6-(prop-2-enoylamino)hexanoic acid is C=CC(=O)NCCCCC(C(=O)O)N1C(=O)CCC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)-6-(prop-2-enoylamino)hexanoic acid?
The InChIKey is ONYRJUIKZJVUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-2-10(16)14-8-4-3-5-9(13(19)20)15-11(17)6-7-12(15)18/h2,9H,1,3-8H2,(H,14,16)(H,19,20).
What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)-6-(prop-2-enoylamino)hexanoic acid?
2-(2,5-dioxopyrrolidin-1-yl)-6-(prop-2-enoylamino)hexanoic acid has a molecular weight of 282.30 g/mol, XLogP of 0.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrolidin-1-yl)-6-(prop-2-enoylamino)hexanoic acid is sourced from PubChem (CID 69006843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).