4-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid

C11H20F3NO4S — CID 83067801

IUPAC4-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H20F3NO4S/c1-9(2)15(7-3-5-10(16)17)20(18,19)8-4-6-11(12,13)14/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyJVUICSQMNWQVGG-UHFFFAOYSA-N
MW319.35 g/mol
LogP2.23
Rot. Bonds9

About 4-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid

4-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid (PubChem CID 83067801) has the molecular formula C11H20F3NO4S and a molecular weight of 319.35 g/mol. Its IUPAC name is 4-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid
PubChem CID83067801
Molecular FormulaC11H20F3NO4S
Molecular Weight319.35 g/mol
Exact Mass319.11
IUPAC Name4-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H20F3NO4S/c1-9(2)15(7-3-5-10(16)17)20(18,19)8-4-6-11(12,13)14/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyJVUICSQMNWQVGG-UHFFFAOYSA-N
XLogP2.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Carboxypropyl-fluoro-methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium
CID 87153880
4-[Difluoromethylsulfonyl(methyl)amino]butanoic acid
CID 43151883
4-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876241
4-[2-Methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876266
4-[Propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876267
2-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 54947756
4-[Cyclopropyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 55011177
2-[Cyclopropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 55011179
4-[Ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 55011516
4-[Propan-2-yl(trifluoromethylsulfonyl)amino]butanoic acid
CID 60828457
4-[Difluoromethylsulfonyl(propan-2-yl)amino]butanoic acid
CID 60829785
4-[1-Cyclopropylethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 60950661

Frequently Asked Questions

What is the IUPAC name of 4-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid?
The IUPAC name of 4-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid (CID 83067801) is 4-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid.
What is the SMILES notation for 4-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid?
The canonical SMILES for 4-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid is CC(C)N(CCCC(=O)O)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 4-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid?
The InChIKey is JVUICSQMNWQVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO4S/c1-9(2)15(7-3-5-10(16)17)20(18,19)8-4-6-11(12,13)14/h9H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 4-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid?
4-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid has a molecular weight of 319.35 g/mol, XLogP of 2.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid is sourced from PubChem (CID 83067801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).