3-[methyl(trifluoromethylsulfonyl)amino]propanoic acid

C5H8F3NO4S — CID 60990121

IUPAC3-[methyl(trifluoromethylsulfonyl)amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO4S/c1-9(3-2-4(10)11)14(12,13)5(6,7)8/h2-3H2,1H3,(H,10,11)
InChIKeyUBBTUUHHYSEFBO-UHFFFAOYSA-N
MW235.18 g/mol
LogP0.24
Rot. Bonds4

About 3-[methyl(trifluoromethylsulfonyl)amino]propanoic acid

3-[methyl(trifluoromethylsulfonyl)amino]propanoic acid (PubChem CID 60990121) has the molecular formula C5H8F3NO4S and a molecular weight of 235.18 g/mol. Its IUPAC name is 3-[methyl(trifluoromethylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl(trifluoromethylsulfonyl)amino]propanoic acid
PubChem CID60990121
Molecular FormulaC5H8F3NO4S
Molecular Weight235.18 g/mol
Exact Mass235.01
IUPAC Name3-[methyl(trifluoromethylsulfonyl)amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO4S/c1-9(3-2-4(10)11)14(12,13)5(6,7)8/h2-3H2,1H3,(H,10,11)
InChIKeyUBBTUUHHYSEFBO-UHFFFAOYSA-N
XLogP0.24
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.18
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-methylmethanesulfonamido)propanoic acid
CID 39237378
3-[Methyl(1,1,2,2,3-pentafluoropropylsulfonyl)amino]propanoic acid
CID 130374950
N-dimethyl ammonio propyl perfluoromethane sulfonamido propanoic acid
CID 138395001
3-[Methyl(1,1,2,2,3-pentafluoropropylsulfonyl)amino]propanoate
CID 141668269
Methyl 3-[trifluoromethyl(trifluoromethylsulfonyl)amino]propanoate
CID 175011252
3-Methyl-3-[methyl(trifluoromethylsulfonyl)amino]butanoic acid
CID 18630272
4-[Methyl(trifluoromethylsulfonyl)amino]butanoic acid
CID 43172920
Methyl 3-[difluoromethylsulfonyl(ethyl)amino]propanoate
CID 55029001
Methyl 2-methyl-3-[methyl(trifluoromethylsulfonyl)amino]propanoate
CID 55208076
3-[Tert-butyl(trifluoromethylsulfonyl)amino]propanoic acid
CID 60827847
3-[Cyclopropyl(trifluoromethylsulfonyl)amino]propanoic acid
CID 60828655
3-[Tert-butyl(difluoromethylsulfonyl)amino]propanoic acid
CID 60829147

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(trifluoromethylsulfonyl)amino]propanoic acid?
The IUPAC name of 3-[methyl(trifluoromethylsulfonyl)amino]propanoic acid (CID 60990121) is 3-[methyl(trifluoromethylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl(trifluoromethylsulfonyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl(trifluoromethylsulfonyl)amino]propanoic acid is CN(CCC(=O)O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-[methyl(trifluoromethylsulfonyl)amino]propanoic acid?
The InChIKey is UBBTUUHHYSEFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO4S/c1-9(3-2-4(10)11)14(12,13)5(6,7)8/h2-3H2,1H3,(H,10,11).
What are the key properties of 3-[methyl(trifluoromethylsulfonyl)amino]propanoic acid?
3-[methyl(trifluoromethylsulfonyl)amino]propanoic acid has a molecular weight of 235.18 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(trifluoromethylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 60990121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).