[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3,4-dimethoxybenzoate

C17H24N2O6 — CID 2591432

IUPAC[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC(=O)NCCC(C)C)cc1OC
InChIInChI=1S/C17H24N2O6/c1-11(2)7-8-18-17(22)19-15(20)10-25-16(21)12-5-6-13(23-3)14(9-12)24-4/h5-6,9,11H,7-8,10H2,1-4H3,(H2,18,19,20,22)
InChIKeyZOQBEGQCSYYACY-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.73
Rot. Bonds8

About [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3,4-dimethoxybenzoate

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3,4-dimethoxybenzoate (PubChem CID 2591432) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3,4-dimethoxybenzoate
PubChem CID2591432
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC(=O)NCCC(C)C)cc1OC
InChIInChI=1S/C17H24N2O6/c1-11(2)7-8-18-17(22)19-15(20)10-25-16(21)12-5-6-13(23-3)14(9-12)24-4/h5-6,9,11H,7-8,10H2,1-4H3,(H2,18,19,20,22)
InChIKeyZOQBEGQCSYYACY-UHFFFAOYSA-N
XLogP1.73
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-methoxybenzoate
CID 7986023
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 16513424
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2614821
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] benzoate
CID 2516996
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methoxybenzoate
CID 2627819
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 7684085
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194414
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
CID 4833820
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 46617845
[2-(3-methylbutylamino)-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974295
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 8904897
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194553

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3,4-dimethoxybenzoate?
The IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3,4-dimethoxybenzoate (CID 2591432) is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)OCC(=O)NC(=O)NCCC(C)C)cc1OC.
What is the InChIKey of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3,4-dimethoxybenzoate?
The InChIKey is ZOQBEGQCSYYACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-11(2)7-8-18-17(22)19-15(20)10-25-16(21)12-5-6-13(23-3)14(9-12)24-4/h5-6,9,11H,7-8,10H2,1-4H3,(H2,18,19,20,22).
What are the key properties of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3,4-dimethoxybenzoate?
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3,4-dimethoxybenzoate has a molecular weight of 352.39 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 2591432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).