3,3,3-trifluoro-2-[(4-methoxy-4-oxobutyl)sulfonylamino]-2-methylpropanoic acid

C9H14F3NO6S — CID 79793522

IUPAC3,3,3-trifluoro-2-[(4-methoxy-4-oxobutyl)sulfonylamino]-2-methylpropanoic acid
SMILESCOC(=O)CCCS(=O)(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H14F3NO6S/c1-8(7(15)16,9(10,11)12)13-20(17,18)5-3-4-6(14)19-2/h13H,3-5H2,1-2H3,(H,15,16)
InChIKeyTVKSPNLEMVBQKG-UHFFFAOYSA-N
MW321.27 g/mol
LogP0.26
Rot. Bonds7

About 3,3,3-trifluoro-2-[(4-methoxy-4-oxobutyl)sulfonylamino]-2-methylpropanoic acid

3,3,3-trifluoro-2-[(4-methoxy-4-oxobutyl)sulfonylamino]-2-methylpropanoic acid (PubChem CID 79793522) has the molecular formula C9H14F3NO6S and a molecular weight of 321.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-methoxy-4-oxobutyl)sulfonylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-methoxy-4-oxobutyl)sulfonylamino]-2-methylpropanoic acid
PubChem CID79793522
Molecular FormulaC9H14F3NO6S
Molecular Weight321.27 g/mol
Exact Mass321.05
IUPAC Name3,3,3-trifluoro-2-[(4-methoxy-4-oxobutyl)sulfonylamino]-2-methylpropanoic acid
SMILESCOC(=O)CCCS(=O)(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H14F3NO6S/c1-8(7(15)16,9(10,11)12)13-20(17,18)5-3-4-6(14)19-2/h13H,3-5H2,1-2H3,(H,15,16)
InChIKeyTVKSPNLEMVBQKG-UHFFFAOYSA-N
XLogP0.26
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-methoxy-4-oxobutyl)sulfonylamino]-2-methylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(4-methoxy-4-oxobutyl)sulfonylamino]-2-methylpropanoic acid (CID 79793522) is 3,3,3-trifluoro-2-[(4-methoxy-4-oxobutyl)sulfonylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-methoxy-4-oxobutyl)sulfonylamino]-2-methylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-methoxy-4-oxobutyl)sulfonylamino]-2-methylpropanoic acid is COC(=O)CCCS(=O)(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-methoxy-4-oxobutyl)sulfonylamino]-2-methylpropanoic acid?
The InChIKey is TVKSPNLEMVBQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO6S/c1-8(7(15)16,9(10,11)12)13-20(17,18)5-3-4-6(14)19-2/h13H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-[(4-methoxy-4-oxobutyl)sulfonylamino]-2-methylpropanoic acid?
3,3,3-trifluoro-2-[(4-methoxy-4-oxobutyl)sulfonylamino]-2-methylpropanoic acid has a molecular weight of 321.27 g/mol, XLogP of 0.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-methoxy-4-oxobutyl)sulfonylamino]-2-methylpropanoic acid is sourced from PubChem (CID 79793522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).