[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate

C17H22FN3O5S — CID 7812182

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)CSCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H22FN3O5S/c1-17(2,3)21-16(25)20-13(22)8-26-15(24)10-27-9-14(23)19-12-6-4-11(18)5-7-12/h4-7H,8-10H2,1-3H3,(H,19,23)(H2,20,21,22,25)
InChIKeySDUYGWCZKRRZNV-UHFFFAOYSA-N
MW399.44 g/mol
LogP1.66
Rot. Bonds7

About [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 7812182) has the molecular formula C17H22FN3O5S and a molecular weight of 399.44 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
PubChem CID7812182
Molecular FormulaC17H22FN3O5S
Molecular Weight399.44 g/mol
Exact Mass399.13
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)CSCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H22FN3O5S/c1-17(2,3)21-16(25)20-13(22)8-26-15(24)10-27-9-14(23)19-12-6-4-11(18)5-7-12/h4-7H,8-10H2,1-3H3,(H,19,23)(H2,20,21,22,25)
InChIKeySDUYGWCZKRRZNV-UHFFFAOYSA-N
XLogP1.66
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate (CID 7812182) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate is CC(C)(C)NC(=O)NC(=O)COC(=O)CSCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is SDUYGWCZKRRZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O5S/c1-17(2,3)21-16(25)20-13(22)8-26-15(24)10-27-9-14(23)19-12-6-4-11(18)5-7-12/h4-7H,8-10H2,1-3H3,(H,19,23)(H2,20,21,22,25).
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 399.44 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7812182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).