phenacyl 2-(propanoylamino)acetate

C13H15NO4 — CID 3101228

IUPACphenacyl 2-(propanoylamino)acetate
SMILESCCC(=O)NCC(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C13H15NO4/c1-2-12(16)14-8-13(17)18-9-11(15)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,16)
InChIKeyZSCYIFHRAOGUKU-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.94
Rot. Bonds6

About phenacyl 2-(propanoylamino)acetate

phenacyl 2-(propanoylamino)acetate (PubChem CID 3101228) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is phenacyl 2-(propanoylamino)acetate.

Molecular Properties

Compound Namephenacyl 2-(propanoylamino)acetate
PubChem CID3101228
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namephenacyl 2-(propanoylamino)acetate
SMILESCCC(=O)NCC(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C13H15NO4/c1-2-12(16)14-8-13(17)18-9-11(15)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,16)
InChIKeyZSCYIFHRAOGUKU-UHFFFAOYSA-N
XLogP0.94
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenacyl 2-(propanoylamino)acetate?
The IUPAC name of phenacyl 2-(propanoylamino)acetate (CID 3101228) is phenacyl 2-(propanoylamino)acetate.
What is the SMILES notation for phenacyl 2-(propanoylamino)acetate?
The canonical SMILES for phenacyl 2-(propanoylamino)acetate is CCC(=O)NCC(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 2-(propanoylamino)acetate?
The InChIKey is ZSCYIFHRAOGUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-2-12(16)14-8-13(17)18-9-11(15)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,16).
What are the key properties of phenacyl 2-(propanoylamino)acetate?
phenacyl 2-(propanoylamino)acetate has a molecular weight of 249.27 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-(propanoylamino)acetate is sourced from PubChem (CID 3101228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).