2-[[2-(4,4,4-trifluorobutylsulfonylamino)acetyl]amino]acetic acid

C8H13F3N2O5S — CID 83068325

IUPAC2-[[2-(4,4,4-trifluorobutylsulfonylamino)acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H13F3N2O5S/c9-8(10,11)2-1-3-19(17,18)13-4-6(14)12-5-7(15)16/h13H,1-5H2,(H,12,14)(H,15,16)
InChIKeyONMNQEYIWOHTAU-UHFFFAOYSA-N
MW306.26 g/mol
LogP-0.55
Rot. Bonds8

About 2-[[2-(4,4,4-trifluorobutylsulfonylamino)acetyl]amino]acetic acid

2-[[2-(4,4,4-trifluorobutylsulfonylamino)acetyl]amino]acetic acid (PubChem CID 83068325) has the molecular formula C8H13F3N2O5S and a molecular weight of 306.26 g/mol. Its IUPAC name is 2-[[2-(4,4,4-trifluorobutylsulfonylamino)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4,4,4-trifluorobutylsulfonylamino)acetyl]amino]acetic acid
PubChem CID83068325
Molecular FormulaC8H13F3N2O5S
Molecular Weight306.26 g/mol
Exact Mass306.05
IUPAC Name2-[[2-(4,4,4-trifluorobutylsulfonylamino)acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H13F3N2O5S/c9-8(10,11)2-1-3-19(17,18)13-4-6(14)12-5-7(15)16/h13H,1-5H2,(H,12,14)(H,15,16)
InChIKeyONMNQEYIWOHTAU-UHFFFAOYSA-N
XLogP-0.55
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4,4,4-trifluorobutylsulfonylamino)acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-(4,4,4-trifluorobutylsulfonylamino)acetyl]amino]acetic acid (CID 83068325) is 2-[[2-(4,4,4-trifluorobutylsulfonylamino)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(4,4,4-trifluorobutylsulfonylamino)acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(4,4,4-trifluorobutylsulfonylamino)acetyl]amino]acetic acid is O=C(O)CNC(=O)CNS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 2-[[2-(4,4,4-trifluorobutylsulfonylamino)acetyl]amino]acetic acid?
The InChIKey is ONMNQEYIWOHTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O5S/c9-8(10,11)2-1-3-19(17,18)13-4-6(14)12-5-7(15)16/h13H,1-5H2,(H,12,14)(H,15,16).
What are the key properties of 2-[[2-(4,4,4-trifluorobutylsulfonylamino)acetyl]amino]acetic acid?
2-[[2-(4,4,4-trifluorobutylsulfonylamino)acetyl]amino]acetic acid has a molecular weight of 306.26 g/mol, XLogP of -0.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4,4,4-trifluorobutylsulfonylamino)acetyl]amino]acetic acid is sourced from PubChem (CID 83068325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).