[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate

C16H20FN3O5S — CID 7812191

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
SMILESCC(C)NC(=O)NC(=O)COC(=O)CSCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H20FN3O5S/c1-10(2)18-16(24)20-13(21)7-25-15(23)9-26-8-14(22)19-12-5-3-11(17)4-6-12/h3-6,10H,7-9H2,1-2H3,(H,19,22)(H2,18,20,21,24)
InChIKeyVHRRAPZXEIQZLG-UHFFFAOYSA-N
MW385.42 g/mol
LogP1.27
Rot. Bonds8

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 7812191) has the molecular formula C16H20FN3O5S and a molecular weight of 385.42 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
PubChem CID7812191
Molecular FormulaC16H20FN3O5S
Molecular Weight385.42 g/mol
Exact Mass385.11
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
SMILESCC(C)NC(=O)NC(=O)COC(=O)CSCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H20FN3O5S/c1-10(2)18-16(24)20-13(21)7-25-15(23)9-26-8-14(22)19-12-5-3-11(17)4-6-12/h3-6,10H,7-9H2,1-2H3,(H,19,22)(H2,18,20,21,24)
InChIKeyVHRRAPZXEIQZLG-UHFFFAOYSA-N
XLogP1.27
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate (CID 7812191) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate is CC(C)NC(=O)NC(=O)COC(=O)CSCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is VHRRAPZXEIQZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O5S/c1-10(2)18-16(24)20-13(21)7-25-15(23)9-26-8-14(22)19-12-5-3-11(17)4-6-12/h3-6,10H,7-9H2,1-2H3,(H,19,22)(H2,18,20,21,24).
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 385.42 g/mol, XLogP of 1.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7812191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).