[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate

C15H17F3N2O4S — CID 8994865

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(S[C@H](C)C(=O)OCC(=O)NC(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C15H17F3N2O4S/c1-9-3-5-11(6-4-9)25-10(2)13(22)24-7-12(21)20-14(23)19-8-15(16,17)18/h3-6,10H,7-8H2,1-2H3,(H2,19,20,21,23)/t10-/m1/s1
InChIKeyFFCKQEJIJSLMLM-SNVBAGLBSA-N
MW378.37 g/mol
LogP2.41
Rot. Bonds6

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate (PubChem CID 8994865) has the molecular formula C15H17F3N2O4S and a molecular weight of 378.37 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate
PubChem CID8994865
Molecular FormulaC15H17F3N2O4S
Molecular Weight378.37 g/mol
Exact Mass378.09
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(S[C@H](C)C(=O)OCC(=O)NC(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C15H17F3N2O4S/c1-9-3-5-11(6-4-9)25-10(2)13(22)24-7-12(21)20-14(23)19-8-15(16,17)18/h3-6,10H,7-8H2,1-2H3,(H2,19,20,21,23)/t10-/m1/s1
InChIKeyFFCKQEJIJSLMLM-SNVBAGLBSA-N
XLogP2.41
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate (CID 8994865) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate is Cc1ccc(S[C@H](C)C(=O)OCC(=O)NC(=O)NCC(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is FFCKQEJIJSLMLM-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17F3N2O4S/c1-9-3-5-11(6-4-9)25-10(2)13(22)24-7-12(21)20-14(23)19-8-15(16,17)18/h3-6,10H,7-8H2,1-2H3,(H2,19,20,21,23)/t10-/m1/s1.
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 378.37 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 8994865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).