3-[5-(3-ethoxy-3-oxopropyl)-2,4-dioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoic acid

C24H26N2O6 — CID 130278937

IUPAC3-[5-(3-ethoxy-3-oxopropyl)-2,4-dioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoic acid
SMILESCCOC(=O)CCC1(CCC(=O)O)CN(c2ccccc2)C(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C24H26N2O6/c1-2-32-21(29)14-16-24(15-13-20(27)28)17-25(18-9-5-3-6-10-18)23(31)26(22(24)30)19-11-7-4-8-12-19/h3-12H,2,13-17H2,1H3,(H,27,28)
InChIKeyGXLKEYYNVKOLSZ-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.85
Rot. Bonds9

About 3-[5-(3-ethoxy-3-oxopropyl)-2,4-dioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoic acid

3-[5-(3-ethoxy-3-oxopropyl)-2,4-dioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoic acid (PubChem CID 130278937) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is 3-[5-(3-ethoxy-3-oxopropyl)-2,4-dioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(3-ethoxy-3-oxopropyl)-2,4-dioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoic acid
PubChem CID130278937
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name3-[5-(3-ethoxy-3-oxopropyl)-2,4-dioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoic acid
SMILESCCOC(=O)CCC1(CCC(=O)O)CN(c2ccccc2)C(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C24H26N2O6/c1-2-32-21(29)14-16-24(15-13-20(27)28)17-25(18-9-5-3-6-10-18)23(31)26(22(24)30)19-11-7-4-8-12-19/h3-12H,2,13-17H2,1H3,(H,27,28)
InChIKeyGXLKEYYNVKOLSZ-UHFFFAOYSA-N
XLogP3.85
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-ethoxy-3-oxopropyl)-2,4-dioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoic acid?
The IUPAC name of 3-[5-(3-ethoxy-3-oxopropyl)-2,4-dioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoic acid (CID 130278937) is 3-[5-(3-ethoxy-3-oxopropyl)-2,4-dioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoic acid.
What is the SMILES notation for 3-[5-(3-ethoxy-3-oxopropyl)-2,4-dioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoic acid?
The canonical SMILES for 3-[5-(3-ethoxy-3-oxopropyl)-2,4-dioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoic acid is CCOC(=O)CCC1(CCC(=O)O)CN(c2ccccc2)C(=O)N(c2ccccc2)C1=O.
What is the InChIKey of 3-[5-(3-ethoxy-3-oxopropyl)-2,4-dioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoic acid?
The InChIKey is GXLKEYYNVKOLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-2-32-21(29)14-16-24(15-13-20(27)28)17-25(18-9-5-3-6-10-18)23(31)26(22(24)30)19-11-7-4-8-12-19/h3-12H,2,13-17H2,1H3,(H,27,28).
What are the key properties of 3-[5-(3-ethoxy-3-oxopropyl)-2,4-dioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoic acid?
3-[5-(3-ethoxy-3-oxopropyl)-2,4-dioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoic acid has a molecular weight of 438.48 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-ethoxy-3-oxopropyl)-2,4-dioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoic acid is sourced from PubChem (CID 130278937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).