3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoic acid

C12H16N2O6 — CID 59709138

IUPAC3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoic acid
SMILESO=C(O)CCOCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C12H16N2O6/c15-9(13-5-8-20-7-4-12(18)19)3-6-14-10(16)1-2-11(14)17/h1-2H,3-8H2,(H,13,15)(H,18,19)
InChIKeyJPVNSDNOWROJRS-UHFFFAOYSA-N
MW284.27 g/mol
LogP-1.09
Rot. Bonds9

About 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoic acid

3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoic acid (PubChem CID 59709138) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoic acid
PubChem CID59709138
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoic acid
SMILESO=C(O)CCOCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C12H16N2O6/c15-9(13-5-8-20-7-4-12(18)19)3-6-14-10(16)1-2-11(14)17/h1-2H,3-8H2,(H,13,15)(H,18,19)
InChIKeyJPVNSDNOWROJRS-UHFFFAOYSA-N
XLogP-1.09
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoic acid (CID 59709138) is 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoic acid is O=C(O)CCOCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoic acid?
The InChIKey is JPVNSDNOWROJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6/c15-9(13-5-8-20-7-4-12(18)19)3-6-14-10(16)1-2-11(14)17/h1-2H,3-8H2,(H,13,15)(H,18,19).
What are the key properties of 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoic acid?
3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoic acid has a molecular weight of 284.27 g/mol, XLogP of -1.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoic acid is sourced from PubChem (CID 59709138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).