[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate

C17H22F3N3O6S — CID 55420478

IUPAC[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
SMILESCC(OC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C17H22F3N3O6S/c1-10(14(25)22-15(26)23-16(2,3)4)29-13(24)9-21-30(27,28)12-7-5-6-11(8-12)17(18,19)20/h5-8,10,21H,9H2,1-4H3,(H2,22,23,25,26)
InChIKeyIDXUHBAEKUFNOL-UHFFFAOYSA-N
MW453.44 g/mol
LogP1.54
Rot. Bonds6

About [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate

[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate (PubChem CID 55420478) has the molecular formula C17H22F3N3O6S and a molecular weight of 453.44 g/mol. Its IUPAC name is [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
PubChem CID55420478
Molecular FormulaC17H22F3N3O6S
Molecular Weight453.44 g/mol
Exact Mass453.12
IUPAC Name[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
SMILESCC(OC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C17H22F3N3O6S/c1-10(14(25)22-15(26)23-16(2,3)4)29-13(24)9-21-30(27,28)12-7-5-6-11(8-12)17(18,19)20/h5-8,10,21H,9H2,1-4H3,(H2,22,23,25,26)
InChIKeyIDXUHBAEKUFNOL-UHFFFAOYSA-N
XLogP1.54
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate?
The IUPAC name of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate (CID 55420478) is [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate.
What is the SMILES notation for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate?
The canonical SMILES for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate is CC(OC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate?
The InChIKey is IDXUHBAEKUFNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O6S/c1-10(14(25)22-15(26)23-16(2,3)4)29-13(24)9-21-30(27,28)12-7-5-6-11(8-12)17(18,19)20/h5-8,10,21H,9H2,1-4H3,(H2,22,23,25,26).
What are the key properties of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate?
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate has a molecular weight of 453.44 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate is sourced from PubChem (CID 55420478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).