[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(4-methoxyphenoxy)butanoate

C17H24N2O6 — CID 3293025

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)OCC(=O)NC(=O)NC(C)C)cc1
InChIInChI=1S/C17H24N2O6/c1-12(2)18-17(22)19-15(20)11-25-16(21)5-4-10-24-14-8-6-13(23-3)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H2,18,19,20,22)
InChIKeyATSVDLTZPMKVRA-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.63
Rot. Bonds9

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(4-methoxyphenoxy)butanoate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(4-methoxyphenoxy)butanoate (PubChem CID 3293025) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(4-methoxyphenoxy)butanoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
PubChem CID3293025
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)OCC(=O)NC(=O)NC(C)C)cc1
InChIInChI=1S/C17H24N2O6/c1-12(2)18-17(22)19-15(20)11-25-16(21)5-4-10-24-14-8-6-13(23-3)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H2,18,19,20,22)
InChIKeyATSVDLTZPMKVRA-UHFFFAOYSA-N
XLogP1.63
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(4-methoxyphenoxy)butanoate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(4-methoxyphenoxy)butanoate (CID 3293025) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(4-methoxyphenoxy)butanoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(4-methoxyphenoxy)butanoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(4-methoxyphenoxy)butanoate is COc1ccc(OCCCC(=O)OCC(=O)NC(=O)NC(C)C)cc1.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(4-methoxyphenoxy)butanoate?
The InChIKey is ATSVDLTZPMKVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-12(2)18-17(22)19-15(20)11-25-16(21)5-4-10-24-14-8-6-13(23-3)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H2,18,19,20,22).
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(4-methoxyphenoxy)butanoate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(4-methoxyphenoxy)butanoate has a molecular weight of 352.39 g/mol, XLogP of 1.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(4-methoxyphenoxy)butanoate is sourced from PubChem (CID 3293025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).