3,3,3-trifluoro-2-methyl-2-(propan-2-ylsulfonylamino)propanoic acid

C7H12F3NO4S — CID 79792170

IUPAC3,3,3-trifluoro-2-methyl-2-(propan-2-ylsulfonylamino)propanoic acid
SMILESCC(C)S(=O)(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H12F3NO4S/c1-4(2)16(14,15)11-6(3,5(12)13)7(8,9)10/h4,11H,1-3H3,(H,12,13)
InChIKeyNPEJYKQHZZUDHW-UHFFFAOYSA-N
MW263.24 g/mol
LogP0.72
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-(propan-2-ylsulfonylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(propan-2-ylsulfonylamino)propanoic acid (PubChem CID 79792170) has the molecular formula C7H12F3NO4S and a molecular weight of 263.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(propan-2-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(propan-2-ylsulfonylamino)propanoic acid
PubChem CID79792170
Molecular FormulaC7H12F3NO4S
Molecular Weight263.24 g/mol
Exact Mass263.04
IUPAC Name3,3,3-trifluoro-2-methyl-2-(propan-2-ylsulfonylamino)propanoic acid
SMILESCC(C)S(=O)(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H12F3NO4S/c1-4(2)16(14,15)11-6(3,5(12)13)7(8,9)10/h4,11H,1-3H3,(H,12,13)
InChIKeyNPEJYKQHZZUDHW-UHFFFAOYSA-N
XLogP0.72
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methylcysteinesulfinic acid
CID 134857
2-Methyl-N-[(trifluoromethyl)sulfonyl]alanine
CID 23236625
2-Methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid
CID 23236626
(2R)-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid
CID 83068615
(2R)-2-amino-3-(2,2,2-trifluoroethylsulfamoyl)propanoic acid
CID 89124254
2-Amino-3-(2,2,2-trifluoroethylsulfamoyl)propanoic acid
CID 89124256
2-(2,2,2-Trifluoroethylsulfonylamino)propanoic acid
CID 141012962
2-(2,2,2-Trifluoroethylsulfonylamino)butanoic acid
CID 144230644
2-Amino-2-methyl-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid
CID 174470933
2-(Difluoromethylsulfonylamino)-2-methylpropanoic acid
CID 61262481
3,3,3-Trifluoro-2-methyl-2-(2-methylsulfonylethylsulfonylamino)propanoic acid
CID 79792039
3,3,3-Trifluoro-2-(methanesulfonamido)-2-methylpropanoic acid
CID 79792041

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(propan-2-ylsulfonylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(propan-2-ylsulfonylamino)propanoic acid (CID 79792170) is 3,3,3-trifluoro-2-methyl-2-(propan-2-ylsulfonylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(propan-2-ylsulfonylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(propan-2-ylsulfonylamino)propanoic acid is CC(C)S(=O)(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(propan-2-ylsulfonylamino)propanoic acid?
The InChIKey is NPEJYKQHZZUDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO4S/c1-4(2)16(14,15)11-6(3,5(12)13)7(8,9)10/h4,11H,1-3H3,(H,12,13).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(propan-2-ylsulfonylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(propan-2-ylsulfonylamino)propanoic acid has a molecular weight of 263.24 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(propan-2-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 79792170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).