4,4-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid

C9H17F3N2O4S — CID 114806969

IUPAC4,4-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid
SMILESCC(C)(C)C(CC(=O)O)NS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O4S/c1-8(2,3)6(4-7(15)16)14-19(17,18)13-5-9(10,11)12/h6,13-14H,4-5H2,1-3H3,(H,15,16)
InChIKeyXVJAAPKJRYXPFC-UHFFFAOYSA-N
MW306.31 g/mol
LogP0.86
Rot. Bonds6

About 4,4-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid

4,4-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid (PubChem CID 114806969) has the molecular formula C9H17F3N2O4S and a molecular weight of 306.31 g/mol. Its IUPAC name is 4,4-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid
PubChem CID114806969
Molecular FormulaC9H17F3N2O4S
Molecular Weight306.31 g/mol
Exact Mass306.09
IUPAC Name4,4-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid
SMILESCC(C)(C)C(CC(=O)O)NS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O4S/c1-8(2,3)6(4-7(15)16)14-19(17,18)13-5-9(10,11)12/h6,13-14H,4-5H2,1-3H3,(H,15,16)
InChIKeyXVJAAPKJRYXPFC-UHFFFAOYSA-N
XLogP0.86
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
CID 104977827
2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
CID 114805476
3-methoxy-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
CID 103153466
4,4-dimethyl-3-(propan-2-yloxycarbonylsulfamoylamino)pentanoic acid
CID 114463001
2,2-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid
CID 114806866
2-methyl-6-(2,2,2-trifluoroethylsulfamoylamino)heptanoic acid
CID 114806412
5-methyl-4-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]hexanoic acid
CID 114806283
5-methoxy-5-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid
CID 114806989
(3R)-4,4-dimethyl-3-(methylamino)pentanoic acid;hydrochloride
CID 170900105
tert-butyl N-(2,2,2-trifluoroethylsulfamoyl)carbamate
CID 155097174
(3R)-3-[(2-chloro-5-fluorophenyl)sulfonylamino]-4,4-dimethylpentanoic acid
CID 166259120
methyl 2-(2,2,2-trifluoroethylsulfamoylamino)acetate
CID 114811439

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid?
The IUPAC name of 4,4-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid (CID 114806969) is 4,4-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid?
The canonical SMILES for 4,4-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid is CC(C)(C)C(CC(=O)O)NS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 4,4-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid?
The InChIKey is XVJAAPKJRYXPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O4S/c1-8(2,3)6(4-7(15)16)14-19(17,18)13-5-9(10,11)12/h6,13-14H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 4,4-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid?
4,4-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid has a molecular weight of 306.31 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid is sourced from PubChem (CID 114806969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).