[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate

C16H21FN2O6S — CID 7623976

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)CCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H21FN2O6S/c1-16(2,3)19-15(22)18-13(20)10-25-14(21)8-9-26(23,24)12-6-4-11(17)5-7-12/h4-7H,8-10H2,1-3H3,(H2,18,19,20,22)
InChIKeyUWCKGRZFPQIHDP-UHFFFAOYSA-N
MW388.42 g/mol
LogP1.16
Rot. Bonds6

About [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate (PubChem CID 7623976) has the molecular formula C16H21FN2O6S and a molecular weight of 388.42 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
PubChem CID7623976
Molecular FormulaC16H21FN2O6S
Molecular Weight388.42 g/mol
Exact Mass388.11
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)CCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H21FN2O6S/c1-16(2,3)19-15(22)18-13(20)10-25-14(21)8-9-26(23,24)12-6-4-11(17)5-7-12/h4-7H,8-10H2,1-3H3,(H2,18,19,20,22)
InChIKeyUWCKGRZFPQIHDP-UHFFFAOYSA-N
XLogP1.16
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate (CID 7623976) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate is CC(C)(C)NC(=O)NC(=O)COC(=O)CCS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate?
The InChIKey is UWCKGRZFPQIHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O6S/c1-16(2,3)19-15(22)18-13(20)10-25-14(21)8-9-26(23,24)12-6-4-11(17)5-7-12/h4-7H,8-10H2,1-3H3,(H2,18,19,20,22).
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate has a molecular weight of 388.42 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate is sourced from PubChem (CID 7623976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).