2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid

C8H14F3NO4S — CID 83068103

IUPAC2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid
SMILESCC(CNS(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H14F3NO4S/c1-6(7(13)14)5-12-17(15,16)4-2-3-8(9,10)11/h6,12H,2-5H2,1H3,(H,13,14)
InChIKeyPWANABULZXUFBL-UHFFFAOYSA-N
MW277.26 g/mol
LogP0.97
Rot. Bonds7

About 2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid

2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid (PubChem CID 83068103) has the molecular formula C8H14F3NO4S and a molecular weight of 277.26 g/mol. Its IUPAC name is 2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid
PubChem CID83068103
Molecular FormulaC8H14F3NO4S
Molecular Weight277.26 g/mol
Exact Mass277.06
IUPAC Name2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid
SMILESCC(CNS(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H14F3NO4S/c1-6(7(13)14)5-12-17(15,16)4-2-3-8(9,10)11/h6,12H,2-5H2,1H3,(H,13,14)
InChIKeyPWANABULZXUFBL-UHFFFAOYSA-N
XLogP0.97
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid?
The IUPAC name of 2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid (CID 83068103) is 2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid is CC(CNS(=O)(=O)CCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid?
The InChIKey is PWANABULZXUFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO4S/c1-6(7(13)14)5-12-17(15,16)4-2-3-8(9,10)11/h6,12H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid?
2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid has a molecular weight of 277.26 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid is sourced from PubChem (CID 83068103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).