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

C16H21FN2O4S — CID 7650881

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C16H21FN2O4S/c1-16(2,3)19-15(22)18-13(20)10-23-14(21)8-9-24-12-6-4-11(17)5-7-12/h4-7H,8-10H2,1-3H3,(H2,18,19,20,22)
InChIKeyOHRYEQVFXDLFJO-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.48
Rot. Bonds6

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

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate (PubChem CID 7650881) has the molecular formula C16H21FN2O4S and a molecular weight of 356.42 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
PubChem CID7650881
Molecular FormulaC16H21FN2O4S
Molecular Weight356.42 g/mol
Exact Mass356.12
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C16H21FN2O4S/c1-16(2,3)19-15(22)18-13(20)10-23-14(21)8-9-24-12-6-4-11(17)5-7-12/h4-7H,8-10H2,1-3H3,(H2,18,19,20,22)
InChIKeyOHRYEQVFXDLFJO-UHFFFAOYSA-N
XLogP2.48
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate (CID 7650881) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate is CC(C)(C)NC(=O)NC(=O)COC(=O)CCSc1ccc(F)cc1.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The InChIKey is OHRYEQVFXDLFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O4S/c1-16(2,3)19-15(22)18-13(20)10-23-14(21)8-9-24-12-6-4-11(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)sulfanylpropanoate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate has a molecular weight of 356.42 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 7650881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).