ethyl 2-[3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)propanoylamino]acetate

C14H21N3O5 — CID 2748611

IUPACethyl 2-[3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)propanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CCc1c(C)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C14H21N3O5/c1-5-22-12(19)8-15-11(18)7-6-10-9(2)16(3)14(21)17(4)13(10)20/h5-8H2,1-4H3,(H,15,18)
InChIKeyBLKNBYKADJEBIC-UHFFFAOYSA-N
MW311.34 g/mol
LogP-1.00
Rot. Bonds6

About ethyl 2-[3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)propanoylamino]acetate

ethyl 2-[3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)propanoylamino]acetate (PubChem CID 2748611) has the molecular formula C14H21N3O5 and a molecular weight of 311.34 g/mol. Its IUPAC name is ethyl 2-[3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)propanoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)propanoylamino]acetate
PubChem CID2748611
Molecular FormulaC14H21N3O5
Molecular Weight311.34 g/mol
Exact Mass311.15
IUPAC Nameethyl 2-[3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)propanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CCc1c(C)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C14H21N3O5/c1-5-22-12(19)8-15-11(18)7-6-10-9(2)16(3)14(21)17(4)13(10)20/h5-8H2,1-4H3,(H,15,18)
InChIKeyBLKNBYKADJEBIC-UHFFFAOYSA-N
XLogP-1.00
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)propanoylamino]acetate?
The IUPAC name of ethyl 2-[3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)propanoylamino]acetate (CID 2748611) is ethyl 2-[3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)propanoylamino]acetate.
What is the SMILES notation for ethyl 2-[3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)propanoylamino]acetate?
The canonical SMILES for ethyl 2-[3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)propanoylamino]acetate is CCOC(=O)CNC(=O)CCc1c(C)n(C)c(=O)n(C)c1=O.
What is the InChIKey of ethyl 2-[3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)propanoylamino]acetate?
The InChIKey is BLKNBYKADJEBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5/c1-5-22-12(19)8-15-11(18)7-6-10-9(2)16(3)14(21)17(4)13(10)20/h5-8H2,1-4H3,(H,15,18).
What are the key properties of ethyl 2-[3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)propanoylamino]acetate?
ethyl 2-[3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)propanoylamino]acetate has a molecular weight of 311.34 g/mol, XLogP of -1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)propanoylamino]acetate is sourced from PubChem (CID 2748611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).