4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid

C10H18F3NO4S — CID 83068023

IUPAC4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid
SMILESCC(C)CC(NS(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H18F3NO4S/c1-7(2)6-8(9(15)16)14-19(17,18)5-3-4-10(11,12)13/h7-8,14H,3-6H2,1-2H3,(H,15,16)
InChIKeyUFXDGBUSKGBSAE-UHFFFAOYSA-N
MW305.32 g/mol
LogP1.75
Rot. Bonds8

About 4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid

4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid (PubChem CID 83068023) has the molecular formula C10H18F3NO4S and a molecular weight of 305.32 g/mol. Its IUPAC name is 4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid
PubChem CID83068023
Molecular FormulaC10H18F3NO4S
Molecular Weight305.32 g/mol
Exact Mass305.09
IUPAC Name4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid
SMILESCC(C)CC(NS(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H18F3NO4S/c1-7(2)6-8(9(15)16)14-19(17,18)5-3-4-10(11,12)13/h7-8,14H,3-6H2,1-2H3,(H,15,16)
InChIKeyUFXDGBUSKGBSAE-UHFFFAOYSA-N
XLogP1.75
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-methyl-2-(3,3,3-trifluoropropylsulfonylamino)pentanoic acid
CID 122069291
2-(4,4,4-trifluorobutylsulfonylamino)pent-4-ynoic acid
CID 83068112
(2S)-4-methyl-2-(propylsulfonylamino)pentanoic acid
CID 42256033
3-hydroxy-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid
CID 83067949
(2S)-2-(3,3,3-trifluoropropylsulfonylamino)hexanoic acid
CID 122070574
4,4,4-trifluoro-N-(4-hydroxy-3-methylbutan-2-yl)butane-1-sulfonamide
CID 115967682
(2S)-4-methyl-2-(methylsulfamoylamino)pentanoic acid
CID 104977832
(2R)-4-methyl-2-(propan-2-ylsulfamoylamino)pentanoic acid
CID 104977908
4-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid
CID 115521502
2-(4,4,4-trifluorobutylsulfonyl)propanoic acid
CID 90810878
4,4,4-trifluoro-N-(2-methylpropyl)butane-1-sulfonamide
CID 82903855
3-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid
CID 83068407

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid?
The IUPAC name of 4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid (CID 83068023) is 4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid?
The canonical SMILES for 4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid is CC(C)CC(NS(=O)(=O)CCCC(F)(F)F)C(=O)O.
What is the InChIKey of 4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid?
The InChIKey is UFXDGBUSKGBSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO4S/c1-7(2)6-8(9(15)16)14-19(17,18)5-3-4-10(11,12)13/h7-8,14H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid?
4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid has a molecular weight of 305.32 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid is sourced from PubChem (CID 83068023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).