3-[2-[2-[2-[[2-(2,6-dioxohexan-3-yl)-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

C24H31NO9 — CID 167071451

IUPAC3-[2-[2-[2-[[2-(2,6-dioxohexan-3-yl)-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCC(=O)C(CCC=O)C1C(=O)c2cccc(NCCOCCOCCOCCC(=O)O)c2C1=O
InChIInChI=1S/C24H31NO9/c1-16(27)17(5-3-9-26)22-23(30)18-4-2-6-19(21(18)24(22)31)25-8-11-33-13-15-34-14-12-32-10-7-20(28)29/h2,4,6,9,17,22,25H,3,5,7-8,10-15H2,1H3,(H,28,29)
InChIKeyJVKHPLTZDIGUEV-UHFFFAOYSA-N
MW477.51 g/mol
LogP1.80
Rot. Bonds18

About 3-[2-[2-[2-[[2-(2,6-dioxohexan-3-yl)-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[[2-(2,6-dioxohexan-3-yl)-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 167071451) has the molecular formula C24H31NO9 and a molecular weight of 477.51 g/mol. Its IUPAC name is 3-[2-[2-[2-[[2-(2,6-dioxohexan-3-yl)-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[[2-(2,6-dioxohexan-3-yl)-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID167071451
Molecular FormulaC24H31NO9
Molecular Weight477.51 g/mol
Exact Mass477.20
IUPAC Name3-[2-[2-[2-[[2-(2,6-dioxohexan-3-yl)-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCC(=O)C(CCC=O)C1C(=O)c2cccc(NCCOCCOCCOCCC(=O)O)c2C1=O
InChIInChI=1S/C24H31NO9/c1-16(27)17(5-3-9-26)22-23(30)18-4-2-6-19(21(18)24(22)31)25-8-11-33-13-15-34-14-12-32-10-7-20(28)29/h2,4,6,9,17,22,25H,3,5,7-8,10-15H2,1H3,(H,28,29)
InChIKeyJVKHPLTZDIGUEV-UHFFFAOYSA-N
XLogP1.80
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[2-[2-[2-[[2-(2,6-dioxohexan-3-yl)-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[[2-(2,6-dioxohexan-3-yl)-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[[2-(2,6-dioxohexan-3-yl)-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (CID 167071451) is 3-[2-[2-[2-[[2-(2,6-dioxohexan-3-yl)-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[[2-(2,6-dioxohexan-3-yl)-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[[2-(2,6-dioxohexan-3-yl)-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is CC(=O)C(CCC=O)C1C(=O)c2cccc(NCCOCCOCCOCCC(=O)O)c2C1=O.
What is the InChIKey of 3-[2-[2-[2-[[2-(2,6-dioxohexan-3-yl)-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is JVKHPLTZDIGUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO9/c1-16(27)17(5-3-9-26)22-23(30)18-4-2-6-19(21(18)24(22)31)25-8-11-33-13-15-34-14-12-32-10-7-20(28)29/h2,4,6,9,17,22,25H,3,5,7-8,10-15H2,1H3,(H,28,29).
What are the key properties of 3-[2-[2-[2-[[2-(2,6-dioxohexan-3-yl)-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[[2-(2,6-dioxohexan-3-yl)-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 477.51 g/mol, XLogP of 1.80, 18 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-(2,6-dioxohexan-3-yl)-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 167071451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).