3-(2-ethylbutanoylamino)oxy-3-oxopropanoic acid

C9H15NO5 — CID 53423618

IUPAC3-(2-ethylbutanoylamino)oxy-3-oxopropanoic acid
SMILESCCC(CC)C(=O)NOC(=O)CC(=O)O
InChIInChI=1S/C9H15NO5/c1-3-6(4-2)9(14)10-15-8(13)5-7(11)12/h6H,3-5H2,1-2H3,(H,10,14)(H,11,12)
InChIKeyRUHKWZMVGNDKRW-UHFFFAOYSA-N
MW217.22 g/mol
LogP0.47
Rot. Bonds5

About 3-(2-ethylbutanoylamino)oxy-3-oxopropanoic acid

3-(2-ethylbutanoylamino)oxy-3-oxopropanoic acid (PubChem CID 53423618) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-(2-ethylbutanoylamino)oxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-ethylbutanoylamino)oxy-3-oxopropanoic acid
PubChem CID53423618
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name3-(2-ethylbutanoylamino)oxy-3-oxopropanoic acid
SMILESCCC(CC)C(=O)NOC(=O)CC(=O)O
InChIInChI=1S/C9H15NO5/c1-3-6(4-2)9(14)10-15-8(13)5-7(11)12/h6H,3-5H2,1-2H3,(H,10,14)(H,11,12)
InChIKeyRUHKWZMVGNDKRW-UHFFFAOYSA-N
XLogP0.47
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-ethylbutanoylamino)oxy-3-oxopropanoic 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-ethylbutanoylamino)oxy-3-oxopropanoic acid?
The IUPAC name of 3-(2-ethylbutanoylamino)oxy-3-oxopropanoic acid (CID 53423618) is 3-(2-ethylbutanoylamino)oxy-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-ethylbutanoylamino)oxy-3-oxopropanoic acid?
The canonical SMILES for 3-(2-ethylbutanoylamino)oxy-3-oxopropanoic acid is CCC(CC)C(=O)NOC(=O)CC(=O)O.
What is the InChIKey of 3-(2-ethylbutanoylamino)oxy-3-oxopropanoic acid?
The InChIKey is RUHKWZMVGNDKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5/c1-3-6(4-2)9(14)10-15-8(13)5-7(11)12/h6H,3-5H2,1-2H3,(H,10,14)(H,11,12).
What are the key properties of 3-(2-ethylbutanoylamino)oxy-3-oxopropanoic acid?
3-(2-ethylbutanoylamino)oxy-3-oxopropanoic acid has a molecular weight of 217.22 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylbutanoylamino)oxy-3-oxopropanoic acid is sourced from PubChem (CID 53423618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).