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

C9H17F3N2O4S — CID 114805545

IUPAC4-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O4S/c1-7(2)14(5-3-4-8(15)16)19(17,18)13-6-9(10,11)12/h7,13H,3-6H2,1-2H3,(H,15,16)
InChIKeyFTRDQJYPHJHGKP-UHFFFAOYSA-N
MW306.31 g/mol
LogP0.96
Rot. Bonds8

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

4-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]butanoic acid (PubChem CID 114805545) has the molecular formula C9H17F3N2O4S and a molecular weight of 306.31 g/mol. Its IUPAC name is 4-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]butanoic acid
PubChem CID114805545
Molecular FormulaC9H17F3N2O4S
Molecular Weight306.31 g/mol
Exact Mass306.09
IUPAC Name4-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O4S/c1-7(2)14(5-3-4-8(15)16)19(17,18)13-6-9(10,11)12/h7,13H,3-6H2,1-2H3,(H,15,16)
InChIKeyFTRDQJYPHJHGKP-UHFFFAOYSA-N
XLogP0.96
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
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

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Related Compounds

4-[propan-2-yl(trifluoromethylsulfonyl)amino]butanoic acid
CID 60828457
N'-hydroxy-3-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide
CID 104978369
N'-hydroxy-2-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]ethanimidamide
CID 104978543
4-[(3-methoxy-3-oxopropyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 61458516
1-[3-aminopropyl(2,2,2-trifluoroethylsulfamoyl)amino]-2-methylpropane
CID 114803760
4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829440
5-methyl-4-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]hexanoic acid
CID 114806283
3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]-propan-2-ylamino]propanoic acid
CID 120520047
3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl-methylamino]propanoic acid
CID 115358309
3-[propan-2-yl(propan-2-yloxycarbonylsulfamoyl)amino]propanoic acid
CID 114462208
4-[benzylsulfonyl(propan-2-yl)amino]butanoic acid
CID 60829438
4-[(2,5-dibromophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60828454

Frequently Asked Questions

What is the IUPAC name of 4-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]butanoic acid?
The IUPAC name of 4-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]butanoic acid (CID 114805545) is 4-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]butanoic acid.
What is the SMILES notation for 4-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]butanoic acid?
The canonical SMILES for 4-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]butanoic acid is CC(C)N(CCCC(=O)O)S(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 4-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]butanoic acid?
The InChIKey is FTRDQJYPHJHGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O4S/c1-7(2)14(5-3-4-8(15)16)19(17,18)13-6-9(10,11)12/h7,13H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 4-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]butanoic acid?
4-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]butanoic acid has a molecular weight of 306.31 g/mol, XLogP of 0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]butanoic acid is sourced from PubChem (CID 114805545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).