3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]propanoic acid

C8H13F3N2O5S — CID 60950541

IUPAC3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]propanoic acid
SMILESCN(CC(=O)NCC(F)(F)F)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C8H13F3N2O5S/c1-13(19(17,18)3-2-7(15)16)4-6(14)12-5-8(9,10)11/h2-5H2,1H3,(H,12,14)(H,15,16)
InChIKeyNQCNPQWGSKHGTO-UHFFFAOYSA-N
MW306.26 g/mol
LogP-0.60
Rot. Bonds7

About 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]propanoic acid

3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]propanoic acid (PubChem CID 60950541) has the molecular formula C8H13F3N2O5S and a molecular weight of 306.26 g/mol. Its IUPAC name is 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]propanoic acid
PubChem CID60950541
Molecular FormulaC8H13F3N2O5S
Molecular Weight306.26 g/mol
Exact Mass306.05
IUPAC Name3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]propanoic acid
SMILESCN(CC(=O)NCC(F)(F)F)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C8H13F3N2O5S/c1-13(19(17,18)3-2-7(15)16)4-6(14)12-5-8(9,10)11/h2-5H2,1H3,(H,12,14)(H,15,16)
InChIKeyNQCNPQWGSKHGTO-UHFFFAOYSA-N
XLogP-0.60
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]propanoic acid?
The IUPAC name of 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]propanoic acid (CID 60950541) is 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]propanoic acid?
The canonical SMILES for 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]propanoic acid is CN(CC(=O)NCC(F)(F)F)S(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]propanoic acid?
The InChIKey is NQCNPQWGSKHGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O5S/c1-13(19(17,18)3-2-7(15)16)4-6(14)12-5-8(9,10)11/h2-5H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]propanoic acid?
3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]propanoic acid has a molecular weight of 306.26 g/mol, XLogP of -0.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]propanoic acid is sourced from PubChem (CID 60950541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).