2-[(2,5-dioxopyrrol-1-yl)-propanoylamino]hexanoic acid

C13H18N2O5 — CID 68673812

IUPAC2-[(2,5-dioxopyrrol-1-yl)-propanoylamino]hexanoic acid
SMILESCCCCC(C(=O)O)N(C(=O)CC)N1C(=O)C=CC1=O
InChIInChI=1S/C13H18N2O5/c1-3-5-6-9(13(19)20)14(10(16)4-2)15-11(17)7-8-12(15)18/h7-9H,3-6H2,1-2H3,(H,19,20)
InChIKeyBRBIWTFRJJGQOP-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.71
Rot. Bonds7

About 2-[(2,5-dioxopyrrol-1-yl)-propanoylamino]hexanoic acid

2-[(2,5-dioxopyrrol-1-yl)-propanoylamino]hexanoic acid (PubChem CID 68673812) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[(2,5-dioxopyrrol-1-yl)-propanoylamino]hexanoic acid.

Molecular Properties

Compound Name2-[(2,5-dioxopyrrol-1-yl)-propanoylamino]hexanoic acid
PubChem CID68673812
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-[(2,5-dioxopyrrol-1-yl)-propanoylamino]hexanoic acid
SMILESCCCCC(C(=O)O)N(C(=O)CC)N1C(=O)C=CC1=O
InChIInChI=1S/C13H18N2O5/c1-3-5-6-9(13(19)20)14(10(16)4-2)15-11(17)7-8-12(15)18/h7-9H,3-6H2,1-2H3,(H,19,20)
InChIKeyBRBIWTFRJJGQOP-UHFFFAOYSA-N
XLogP0.71
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2,5-dioxopyrrol-1-yl)-propanoylamino]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

Related Compounds

Maleimidoundecanoic acid
CID 18477222
Maleimidocaproic acid
CID 22352954
Maleimido-caproyl-valine
CID 118277119
2-acetamido-6-(5-oxo-2H-pyrrol-1-yl)hexanoic acid
CID 90826157
N-succinimidyl acrylamidohexanoic acid
CID 129847113
r-2-Acetylamino-6-(2,5-dihydro-2-oxo-1h-pyrrol-1-yl)-1-hexanoic acid
CID 132275741
6-Amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid
CID 18671256
6-Amino-2-(2,5-dioxopyrrol-1-yl)hexanoic acid
CID 19766657
6-amino-2-[bis[(E)-but-2-enoyl]amino]hexanoic acid
CID 20131973
(2S)-6-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
CID 20677112
2-(2,5-Dioxopyrrol-1-yl)octanoic acid
CID 21116846
2-(2,5-Dioxopyrrol-1-yl)nonanoic acid
CID 22114212

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dioxopyrrol-1-yl)-propanoylamino]hexanoic acid?
The IUPAC name of 2-[(2,5-dioxopyrrol-1-yl)-propanoylamino]hexanoic acid (CID 68673812) is 2-[(2,5-dioxopyrrol-1-yl)-propanoylamino]hexanoic acid.
What is the SMILES notation for 2-[(2,5-dioxopyrrol-1-yl)-propanoylamino]hexanoic acid?
The canonical SMILES for 2-[(2,5-dioxopyrrol-1-yl)-propanoylamino]hexanoic acid is CCCCC(C(=O)O)N(C(=O)CC)N1C(=O)C=CC1=O.
What is the InChIKey of 2-[(2,5-dioxopyrrol-1-yl)-propanoylamino]hexanoic acid?
The InChIKey is BRBIWTFRJJGQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-3-5-6-9(13(19)20)14(10(16)4-2)15-11(17)7-8-12(15)18/h7-9H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 2-[(2,5-dioxopyrrol-1-yl)-propanoylamino]hexanoic acid?
2-[(2,5-dioxopyrrol-1-yl)-propanoylamino]hexanoic acid has a molecular weight of 282.30 g/mol, XLogP of 0.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dioxopyrrol-1-yl)-propanoylamino]hexanoic acid is sourced from PubChem (CID 68673812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).