[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methoxybenzoate

C16H22N2O5 — CID 2627819

IUPAC[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCC(=O)NC(=O)NCCC(C)C
InChIInChI=1S/C16H22N2O5/c1-11(2)8-9-17-16(21)18-14(19)10-23-15(20)12-6-4-5-7-13(12)22-3/h4-7,11H,8-10H2,1-3H3,(H2,17,18,19,21)
InChIKeyBSSYYLURROEDBT-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.72
Rot. Bonds7

About [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methoxybenzoate

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methoxybenzoate (PubChem CID 2627819) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methoxybenzoate
PubChem CID2627819
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCC(=O)NC(=O)NCCC(C)C
InChIInChI=1S/C16H22N2O5/c1-11(2)8-9-17-16(21)18-14(19)10-23-15(20)12-6-4-5-7-13(12)22-3/h4-7,11H,8-10H2,1-3H3,(H2,17,18,19,21)
InChIKeyBSSYYLURROEDBT-UHFFFAOYSA-N
XLogP1.72
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-methoxybenzoate
CID 2647794
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 2691716
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2614821
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] benzoate
CID 2516996
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2,3-dichlorobenzoate
CID 2487293
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2591432
[2-(3-methylbutylamino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2528100
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611623
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-methoxybenzoate
CID 7986023
[2-(3-methylbutylamino)-2-oxoethyl] 2-hydroxybenzoate
CID 2629654
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604174
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2630424

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methoxybenzoate?
The IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methoxybenzoate (CID 2627819) is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methoxybenzoate.
What is the SMILES notation for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methoxybenzoate?
The canonical SMILES for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methoxybenzoate is COc1ccccc1C(=O)OCC(=O)NC(=O)NCCC(C)C.
What is the InChIKey of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methoxybenzoate?
The InChIKey is BSSYYLURROEDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-11(2)8-9-17-16(21)18-14(19)10-23-15(20)12-6-4-5-7-13(12)22-3/h4-7,11H,8-10H2,1-3H3,(H2,17,18,19,21).
What are the key properties of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methoxybenzoate?
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methoxybenzoate has a molecular weight of 322.36 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methoxybenzoate is sourced from PubChem (CID 2627819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).