4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-methylbutanoic acid

C11H16N2O5 — CID 56609839

IUPAC4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-methylbutanoic acid
SMILESCCC1(CCC(C)C(=O)O)C(=O)NC(=O)NC1=O
InChIInChI=1S/C11H16N2O5/c1-3-11(5-4-6(2)7(14)15)8(16)12-10(18)13-9(11)17/h6H,3-5H2,1-2H3,(H,14,15)(H2,12,13,16,17,18)
InChIKeyMFHCTDYNXLDGRU-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.25
Rot. Bonds5

About 4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-methylbutanoic acid

4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-methylbutanoic acid (PubChem CID 56609839) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is 4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-methylbutanoic acid
PubChem CID56609839
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-methylbutanoic acid
SMILESCCC1(CCC(C)C(=O)O)C(=O)NC(=O)NC1=O
InChIInChI=1S/C11H16N2O5/c1-3-11(5-4-6(2)7(14)15)8(16)12-10(18)13-9(11)17/h6H,3-5H2,1-2H3,(H,14,15)(H2,12,13,16,17,18)
InChIKeyMFHCTDYNXLDGRU-UHFFFAOYSA-N
XLogP0.25
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-methylbutanoic 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 4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-methylbutanoic acid?
The IUPAC name of 4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-methylbutanoic acid (CID 56609839) is 4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-methylbutanoic acid.
What is the SMILES notation for 4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-methylbutanoic acid?
The canonical SMILES for 4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-methylbutanoic acid is CCC1(CCC(C)C(=O)O)C(=O)NC(=O)NC1=O.
What is the InChIKey of 4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-methylbutanoic acid?
The InChIKey is MFHCTDYNXLDGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-3-11(5-4-6(2)7(14)15)8(16)12-10(18)13-9(11)17/h6H,3-5H2,1-2H3,(H,14,15)(H2,12,13,16,17,18).
What are the key properties of 4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-methylbutanoic acid?
4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-methylbutanoic acid has a molecular weight of 256.26 g/mol, XLogP of 0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-methylbutanoic acid is sourced from PubChem (CID 56609839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).