2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid

C9H16F3NO4S — CID 83068691

IUPAC2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid
SMILESCC(CN(C)S(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H16F3NO4S/c1-7(8(14)15)6-13(2)18(16,17)5-3-4-9(10,11)12/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyJGFQOZDZKZTJTG-UHFFFAOYSA-N
MW291.29 g/mol
LogP1.31
Rot. Bonds7

About 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid

2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid (PubChem CID 83068691) has the molecular formula C9H16F3NO4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid
PubChem CID83068691
Molecular FormulaC9H16F3NO4S
Molecular Weight291.29 g/mol
Exact Mass291.08
IUPAC Name2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid
SMILESCC(CN(C)S(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H16F3NO4S/c1-7(8(14)15)6-13(2)18(16,17)5-3-4-9(10,11)12/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyJGFQOZDZKZTJTG-UHFFFAOYSA-N
XLogP1.31
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6:2 FTSAm-N-Me-N-PrA
CID 176514731
3-[Methyl(1,1,2,2,3-pentafluoropropylsulfonyl)amino]propanoic acid
CID 130374950
4-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876241
4-[2-Methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876266
2-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 54947756
2-[2-Methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 54947862
3-[2-Methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 55028962
3-[Tert-butyl(difluoromethylsulfonyl)amino]propanoic acid
CID 60829147
3-[Methyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60891739
3-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60951576
3-[3-Ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60951585
2-[(3-Methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
CID 60951737

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid (CID 83068691) is 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid is CC(CN(C)S(=O)(=O)CCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid?
The InChIKey is JGFQOZDZKZTJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO4S/c1-7(8(14)15)6-13(2)18(16,17)5-3-4-9(10,11)12/h7H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid?
2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid has a molecular weight of 291.29 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 83068691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).