3-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid

C7H13F3N2O4S — CID 114806731

IUPAC3-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
SMILESCC(CNS(=O)(=O)NCC(F)(F)F)CC(=O)O
InChIInChI=1S/C7H13F3N2O4S/c1-5(2-6(13)14)3-11-17(15,16)12-4-7(8,9)10/h5,11-12H,2-4H2,1H3,(H,13,14)
InChIKeyGBFGGWMBCGMTFX-UHFFFAOYSA-N
MW278.25 g/mol
LogP0.08
Rot. Bonds7

About 3-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid

3-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid (PubChem CID 114806731) has the molecular formula C7H13F3N2O4S and a molecular weight of 278.25 g/mol. Its IUPAC name is 3-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
PubChem CID114806731
Molecular FormulaC7H13F3N2O4S
Molecular Weight278.25 g/mol
Exact Mass278.05
IUPAC Name3-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
SMILESCC(CNS(=O)(=O)NCC(F)(F)F)CC(=O)O
InChIInChI=1S/C7H13F3N2O4S/c1-5(2-6(13)14)3-11-17(15,16)12-4-7(8,9)10/h5,11-12H,2-4H2,1H3,(H,13,14)
InChIKeyGBFGGWMBCGMTFX-UHFFFAOYSA-N
XLogP0.08
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(aminomethyl)-4,4,4-trifluorobutanoic acid
CID 96739926
4-Amino-3-(trifluoromethyl)butanoic acid
CID 65439702
4-Amino-2-(trifluoromethyl)butanoic acid
CID 83914525
2,2-Dimethyl-4-(trifluoromethylsulfonylamino)butanoic acid
CID 175243592
2-[(Trifluoromethylsulfonylamino)methyl]butanoic acid
CID 65222297
2-Methyl-4-(trifluoromethylsulfonylamino)butanoic acid
CID 80540193
4-(Difluoromethylsulfonylamino)-2-methylbutanoic acid
CID 80540349
3-[(Trifluoromethylsulfonylamino)methyl]pentanoic acid
CID 81066446
4-(Difluoromethylsulfonylamino)-3-methylbutanoic acid
CID 81066547
3-Methyl-4-(trifluoromethylsulfonylamino)butanoic acid
CID 81066675
(3S)-3-(aminomethyl)-4,4,4-trifluorobutanoic acid
CID 96739925
(3S)-3-(aminomethyl)-4,4-difluorobutanoic acid
CID 100622059

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid?
The IUPAC name of 3-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid (CID 114806731) is 3-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid?
The canonical SMILES for 3-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid is CC(CNS(=O)(=O)NCC(F)(F)F)CC(=O)O.
What is the InChIKey of 3-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid?
The InChIKey is GBFGGWMBCGMTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2O4S/c1-5(2-6(13)14)3-11-17(15,16)12-4-7(8,9)10/h5,11-12H,2-4H2,1H3,(H,13,14).
What are the key properties of 3-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid?
3-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid has a molecular weight of 278.25 g/mol, XLogP of 0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid is sourced from PubChem (CID 114806731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).