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

C17H26N2O10 — CID 118671537

IUPAC3-[2-[2-[2-[2-[(2,5-dioxopyrrol-1-yl)methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCOCCNC(=O)OCN1C(=O)C=CC1=O
InChIInChI=1S/C17H26N2O10/c20-14-1-2-15(21)19(14)13-29-17(24)18-4-6-26-8-10-28-12-11-27-9-7-25-5-3-16(22)23/h1-2H,3-13H2,(H,18,24)(H,22,23)
InChIKeyGXIHDFBQQNDOJU-UHFFFAOYSA-N
MW418.40 g/mol
LogP-0.86
Rot. Bonds17

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

3-[2-[2-[2-[2-[(2,5-dioxopyrrol-1-yl)methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 118671537) has the molecular formula C17H26N2O10 and a molecular weight of 418.40 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[(2,5-dioxopyrrol-1-yl)methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[(2,5-dioxopyrrol-1-yl)methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID118671537
Molecular FormulaC17H26N2O10
Molecular Weight418.40 g/mol
Exact Mass418.16
IUPAC Name3-[2-[2-[2-[2-[(2,5-dioxopyrrol-1-yl)methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCOCCNC(=O)OCN1C(=O)C=CC1=O
InChIInChI=1S/C17H26N2O10/c20-14-1-2-15(21)19(14)13-29-17(24)18-4-6-26-8-10-28-12-11-27-9-7-25-5-3-16(22)23/h1-2H,3-13H2,(H,18,24)(H,22,23)
InChIKeyGXIHDFBQQNDOJU-UHFFFAOYSA-N
XLogP-0.86
TPSA149.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(2,5-dioxopyrrol-1-yl)methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[2-[(2,5-dioxopyrrol-1-yl)methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 118671537) is 3-[2-[2-[2-[2-[(2,5-dioxopyrrol-1-yl)methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[2-[(2,5-dioxopyrrol-1-yl)methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[2-[(2,5-dioxopyrrol-1-yl)methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is O=C(O)CCOCCOCCOCCOCCNC(=O)OCN1C(=O)C=CC1=O.
What is the InChIKey of 3-[2-[2-[2-[2-[(2,5-dioxopyrrol-1-yl)methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is GXIHDFBQQNDOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O10/c20-14-1-2-15(21)19(14)13-29-17(24)18-4-6-26-8-10-28-12-11-27-9-7-25-5-3-16(22)23/h1-2H,3-13H2,(H,18,24)(H,22,23).
What are the key properties of 3-[2-[2-[2-[2-[(2,5-dioxopyrrol-1-yl)methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[2-[(2,5-dioxopyrrol-1-yl)methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 418.40 g/mol, XLogP of -0.86, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[(2,5-dioxopyrrol-1-yl)methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 118671537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).