3-[methyl(5,5,5-trifluoropentylsulfamoyl)amino]propanoic acid

C9H17F3N2O4S — CID 113326851

IUPAC3-[methyl(5,5,5-trifluoropentylsulfamoyl)amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)NCCCCC(F)(F)F
InChIInChI=1S/C9H17F3N2O4S/c1-14(7-4-8(15)16)19(17,18)13-6-3-2-5-9(10,11)12/h13H,2-7H2,1H3,(H,15,16)
InChIKeyRNKVOVWJWDQMPE-UHFFFAOYSA-N
MW306.31 g/mol
LogP0.96
Rot. Bonds9

About 3-[methyl(5,5,5-trifluoropentylsulfamoyl)amino]propanoic acid

3-[methyl(5,5,5-trifluoropentylsulfamoyl)amino]propanoic acid (PubChem CID 113326851) has the molecular formula C9H17F3N2O4S and a molecular weight of 306.31 g/mol. Its IUPAC name is 3-[methyl(5,5,5-trifluoropentylsulfamoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl(5,5,5-trifluoropentylsulfamoyl)amino]propanoic acid
PubChem CID113326851
Molecular FormulaC9H17F3N2O4S
Molecular Weight306.31 g/mol
Exact Mass306.09
IUPAC Name3-[methyl(5,5,5-trifluoropentylsulfamoyl)amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)NCCCCC(F)(F)F
InChIInChI=1S/C9H17F3N2O4S/c1-14(7-4-8(15)16)19(17,18)13-6-3-2-5-9(10,11)12/h13H,2-7H2,1H3,(H,15,16)
InChIKeyRNKVOVWJWDQMPE-UHFFFAOYSA-N
XLogP0.96
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[methyl(5,5,5-trifluoropentylsulfamoyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[Methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid
CID 65684305
3-[Methyl(3,3,3-trifluoropropylsulfamoyl)amino]propanoic acid
CID 65685000
3-[[Butyl(2,2,2-trifluoroethyl)sulfamoyl]-methylamino]propanoic acid
CID 65685920
Methyl 3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoate
CID 79770609
Methyl 3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoate
CID 113462885
3-[Tert-butyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid
CID 113636711
3-[Methyl(4,4,4-trifluorobutan-2-ylsulfamoyl)amino]propanoic acid
CID 114129756
3-[Methyl(2,2,3,3-tetrafluoropropylsulfamoyl)amino]propanoic acid
CID 114169177
3-[Propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid
CID 114805645
3-[Ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid
CID 114805726
3-[Ethyl(2,2,2-trifluoroethylsulfamoyl)amino]-2-methylpropanoic acid
CID 114805975
3-[2,2-Difluoroethylsulfamoyl(methyl)amino]propanoic acid
CID 115405555

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(5,5,5-trifluoropentylsulfamoyl)amino]propanoic acid?
The IUPAC name of 3-[methyl(5,5,5-trifluoropentylsulfamoyl)amino]propanoic acid (CID 113326851) is 3-[methyl(5,5,5-trifluoropentylsulfamoyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl(5,5,5-trifluoropentylsulfamoyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl(5,5,5-trifluoropentylsulfamoyl)amino]propanoic acid is CN(CCC(=O)O)S(=O)(=O)NCCCCC(F)(F)F.
What is the InChIKey of 3-[methyl(5,5,5-trifluoropentylsulfamoyl)amino]propanoic acid?
The InChIKey is RNKVOVWJWDQMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O4S/c1-14(7-4-8(15)16)19(17,18)13-6-3-2-5-9(10,11)12/h13H,2-7H2,1H3,(H,15,16).
What are the key properties of 3-[methyl(5,5,5-trifluoropentylsulfamoyl)amino]propanoic acid?
3-[methyl(5,5,5-trifluoropentylsulfamoyl)amino]propanoic acid has a molecular weight of 306.31 g/mol, XLogP of 0.96, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(5,5,5-trifluoropentylsulfamoyl)amino]propanoic acid is sourced from PubChem (CID 113326851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).