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

C18H28N2O9 — CID 51340949

IUPAC3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C18H28N2O9/c21-15(3-6-20-16(22)1-2-17(20)23)19-5-8-27-10-12-29-14-13-28-11-9-26-7-4-18(24)25/h1-2H,3-14H2,(H,19,21)(H,24,25)
InChIKeyIAJVEYLYYHOZEY-UHFFFAOYSA-N
MW416.43 g/mol
LogP-1.04
Rot. Bonds18

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

3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 51340949) has the molecular formula C18H28N2O9 and a molecular weight of 416.43 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID51340949
Molecular FormulaC18H28N2O9
Molecular Weight416.43 g/mol
Exact Mass416.18
IUPAC Name3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C18H28N2O9/c21-15(3-6-20-16(22)1-2-17(20)23)19-5-8-27-10-12-29-14-13-28-11-9-26-7-4-18(24)25/h1-2H,3-14H2,(H,19,21)(H,24,25)
InChIKeyIAJVEYLYYHOZEY-UHFFFAOYSA-N
XLogP-1.04
TPSA140.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 51340949) is 3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is O=C(O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is IAJVEYLYYHOZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O9/c21-15(3-6-20-16(22)1-2-17(20)23)19-5-8-27-10-12-29-14-13-28-11-9-26-7-4-18(24)25/h1-2H,3-14H2,(H,19,21)(H,24,25).
What are the key properties of 3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 416.43 g/mol, XLogP of -1.04, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 51340949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).