[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-methylsulfanylbenzoate

C15H21NO3S — CID 8841416

IUPAC[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCCC(C)(C)NC(=O)COC(=O)c1ccccc1SC
InChIInChI=1S/C15H21NO3S/c1-5-15(2,3)16-13(17)10-19-14(18)11-8-6-7-9-12(11)20-4/h6-9H,5,10H2,1-4H3,(H,16,17)
InChIKeyABRKGBLPUGXFPH-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.87
Rot. Bonds6

About [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-methylsulfanylbenzoate

[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-methylsulfanylbenzoate (PubChem CID 8841416) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
PubChem CID8841416
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCCC(C)(C)NC(=O)COC(=O)c1ccccc1SC
InChIInChI=1S/C15H21NO3S/c1-5-15(2,3)16-13(17)10-19-14(18)11-8-6-7-9-12(11)20-4/h6-9H,5,10H2,1-4H3,(H,16,17)
InChIKeyABRKGBLPUGXFPH-UHFFFAOYSA-N
XLogP2.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540036
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 9079838
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8647449
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540064
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841258
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-methylsulfanylbenzoate
CID 8841118
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 16543862
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 2-methylsulfanylbenzoate
CID 8841267
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658386
[2-(4-methoxyanilino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540210
[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841059
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 9290384

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-methylsulfanylbenzoate?
The IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-methylsulfanylbenzoate (CID 8841416) is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-methylsulfanylbenzoate.
What is the SMILES notation for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-methylsulfanylbenzoate?
The canonical SMILES for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-methylsulfanylbenzoate is CCC(C)(C)NC(=O)COC(=O)c1ccccc1SC.
What is the InChIKey of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-methylsulfanylbenzoate?
The InChIKey is ABRKGBLPUGXFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-5-15(2,3)16-13(17)10-19-14(18)11-8-6-7-9-12(11)20-4/h6-9H,5,10H2,1-4H3,(H,16,17).
What are the key properties of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-methylsulfanylbenzoate?
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-methylsulfanylbenzoate has a molecular weight of 295.40 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-methylsulfanylbenzoate is sourced from PubChem (CID 8841416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).