[3-(2,5-dioxopyrrol-1-yl)propanoylamino] hexanoate

C13H18N2O5 — CID 118626542

IUPAC[3-(2,5-dioxopyrrol-1-yl)propanoylamino] hexanoate
SMILESCCCCCC(=O)ONC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C13H18N2O5/c1-2-3-4-5-13(19)20-14-10(16)8-9-15-11(17)6-7-12(15)18/h6-7H,2-5,8-9H2,1H3,(H,14,16)
InChIKeyMGFLKBJMVIXZQA-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.46
Rot. Bonds7

About [3-(2,5-dioxopyrrol-1-yl)propanoylamino] hexanoate

[3-(2,5-dioxopyrrol-1-yl)propanoylamino] hexanoate (PubChem CID 118626542) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is [3-(2,5-dioxopyrrol-1-yl)propanoylamino] hexanoate.

Molecular Properties

Compound Name[3-(2,5-dioxopyrrol-1-yl)propanoylamino] hexanoate
PubChem CID118626542
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name[3-(2,5-dioxopyrrol-1-yl)propanoylamino] hexanoate
SMILESCCCCCC(=O)ONC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C13H18N2O5/c1-2-3-4-5-13(19)20-14-10(16)8-9-15-11(17)6-7-12(15)18/h6-7H,2-5,8-9H2,1H3,(H,14,16)
InChIKeyMGFLKBJMVIXZQA-UHFFFAOYSA-N
XLogP0.46
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dioxopyrrol-1-yl)propanoylamino] hexanoate?
The IUPAC name of [3-(2,5-dioxopyrrol-1-yl)propanoylamino] hexanoate (CID 118626542) is [3-(2,5-dioxopyrrol-1-yl)propanoylamino] hexanoate.
What is the SMILES notation for [3-(2,5-dioxopyrrol-1-yl)propanoylamino] hexanoate?
The canonical SMILES for [3-(2,5-dioxopyrrol-1-yl)propanoylamino] hexanoate is CCCCCC(=O)ONC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of [3-(2,5-dioxopyrrol-1-yl)propanoylamino] hexanoate?
The InChIKey is MGFLKBJMVIXZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-2-3-4-5-13(19)20-14-10(16)8-9-15-11(17)6-7-12(15)18/h6-7H,2-5,8-9H2,1H3,(H,14,16).
What are the key properties of [3-(2,5-dioxopyrrol-1-yl)propanoylamino] hexanoate?
[3-(2,5-dioxopyrrol-1-yl)propanoylamino] hexanoate has a molecular weight of 282.30 g/mol, XLogP of 0.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dioxopyrrol-1-yl)propanoylamino] hexanoate is sourced from PubChem (CID 118626542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).