3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoic acid

C18H20N2O7 — CID 130278934

IUPAC3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoic acid
SMILESCCOC(=O)CCC1(CCC(=O)O)C(=O)NC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C18H20N2O7/c1-2-27-14(23)9-11-18(10-8-13(21)22)15(24)19-17(26)20(16(18)25)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,21,22)(H,19,24,26)
InChIKeyIRQQYQNUTRSOKL-UHFFFAOYSA-N
MW376.37 g/mol
LogP1.46
Rot. Bonds8

About 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoic acid

3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoic acid (PubChem CID 130278934) has the molecular formula C18H20N2O7 and a molecular weight of 376.37 g/mol. Its IUPAC name is 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoic acid
PubChem CID130278934
Molecular FormulaC18H20N2O7
Molecular Weight376.37 g/mol
Exact Mass376.13
IUPAC Name3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoic acid
SMILESCCOC(=O)CCC1(CCC(=O)O)C(=O)NC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C18H20N2O7/c1-2-27-14(23)9-11-18(10-8-13(21)22)15(24)19-17(26)20(16(18)25)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,21,22)(H,19,24,26)
InChIKeyIRQQYQNUTRSOKL-UHFFFAOYSA-N
XLogP1.46
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]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-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoic acid?
The IUPAC name of 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoic acid (CID 130278934) is 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoic acid.
What is the SMILES notation for 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoic acid?
The canonical SMILES for 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoic acid is CCOC(=O)CCC1(CCC(=O)O)C(=O)NC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoic acid?
The InChIKey is IRQQYQNUTRSOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O7/c1-2-27-14(23)9-11-18(10-8-13(21)22)15(24)19-17(26)20(16(18)25)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,21,22)(H,19,24,26).
What are the key properties of 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoic acid?
3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoic acid has a molecular weight of 376.37 g/mol, XLogP of 1.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoic acid is sourced from PubChem (CID 130278934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).