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

C6H11F3N2O5S — CID 82707427

IUPAC3-[methyl(2,2,2-trifluoroethoxysulfamoyl)amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)NOCC(F)(F)F
InChIInChI=1S/C6H11F3N2O5S/c1-11(3-2-5(12)13)17(14,15)10-16-4-6(7,8)9/h10H,2-4H2,1H3,(H,12,13)
InChIKeyUZOKJNROKNLLNP-UHFFFAOYSA-N
MW280.22 g/mol
LogP-0.28
Rot. Bonds7

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

3-[methyl(2,2,2-trifluoroethoxysulfamoyl)amino]propanoic acid (PubChem CID 82707427) has the molecular formula C6H11F3N2O5S and a molecular weight of 280.22 g/mol. Its IUPAC name is 3-[methyl(2,2,2-trifluoroethoxysulfamoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl(2,2,2-trifluoroethoxysulfamoyl)amino]propanoic acid
PubChem CID82707427
Molecular FormulaC6H11F3N2O5S
Molecular Weight280.22 g/mol
Exact Mass280.03
IUPAC Name3-[methyl(2,2,2-trifluoroethoxysulfamoyl)amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)NOCC(F)(F)F
InChIInChI=1S/C6H11F3N2O5S/c1-11(3-2-5(12)13)17(14,15)10-16-4-6(7,8)9/h10H,2-4H2,1H3,(H,12,13)
InChIKeyUZOKJNROKNLLNP-UHFFFAOYSA-N
XLogP-0.28
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[Methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid
CID 65684305
3-[[2-Hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]-methylamino]propanoic acid
CID 65684374
3-[Methyl(3,3,3-trifluoropropylsulfamoyl)amino]propanoic acid
CID 65685000
3-[Methyl-[propyl(2,2,2-trifluoroethyl)sulfamoyl]amino]propanoic acid
CID 65685922
3-[[Ethyl(2,2,2-trifluoroethyl)sulfamoyl]-methylamino]propanoic acid
CID 65686339
3-[Methyl-[methyl(3,3,3-trifluoropropyl)sulfamoyl]amino]propanoic acid
CID 65686575
3-[Methyl-[methyl(2,2,2-trifluoroethyl)sulfamoyl]amino]propanoic acid
CID 65686888
Methyl 3-[methyl(2,2,2-trifluoroethoxysulfamoyl)amino]propanoate
CID 82707426
3-[(2,2-Difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoic acid
CID 106168664
Methyl 3-[sulfamoyl(2,2,2-trifluoroethyl)amino]propanoate
CID 112573663
Methyl 3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoate
CID 113462885
3-[Methyl(2,2,3,3-tetrafluoropropylsulfamoyl)amino]propanoic acid
CID 114169177

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2,2,2-trifluoroethoxysulfamoyl)amino]propanoic acid?
The IUPAC name of 3-[methyl(2,2,2-trifluoroethoxysulfamoyl)amino]propanoic acid (CID 82707427) is 3-[methyl(2,2,2-trifluoroethoxysulfamoyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl(2,2,2-trifluoroethoxysulfamoyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl(2,2,2-trifluoroethoxysulfamoyl)amino]propanoic acid is CN(CCC(=O)O)S(=O)(=O)NOCC(F)(F)F.
What is the InChIKey of 3-[methyl(2,2,2-trifluoroethoxysulfamoyl)amino]propanoic acid?
The InChIKey is UZOKJNROKNLLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3N2O5S/c1-11(3-2-5(12)13)17(14,15)10-16-4-6(7,8)9/h10H,2-4H2,1H3,(H,12,13).
What are the key properties of 3-[methyl(2,2,2-trifluoroethoxysulfamoyl)amino]propanoic acid?
3-[methyl(2,2,2-trifluoroethoxysulfamoyl)amino]propanoic acid has a molecular weight of 280.22 g/mol, XLogP of -0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2,2,2-trifluoroethoxysulfamoyl)amino]propanoic acid is sourced from PubChem (CID 82707427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).