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

C7H13F3N2O4S — CID 114806704

IUPAC2-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
SMILESCC(CCNS(=O)(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C7H13F3N2O4S/c1-5(6(13)14)2-3-11-17(15,16)12-4-7(8,9)10/h5,11-12H,2-4H2,1H3,(H,13,14)
InChIKeyQNJVWAVEIPVGHY-UHFFFAOYSA-N
MW278.25 g/mol
LogP0.08
Rot. Bonds7

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

2-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid (PubChem CID 114806704) has the molecular formula C7H13F3N2O4S and a molecular weight of 278.25 g/mol. Its IUPAC name is 2-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
PubChem CID114806704
Molecular FormulaC7H13F3N2O4S
Molecular Weight278.25 g/mol
Exact Mass278.05
IUPAC Name2-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
SMILESCC(CCNS(=O)(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C7H13F3N2O4S/c1-5(6(13)14)2-3-11-17(15,16)12-4-7(8,9)10/h5,11-12H,2-4H2,1H3,(H,13,14)
InChIKeyQNJVWAVEIPVGHY-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 2-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid?
The IUPAC name of 2-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid (CID 114806704) is 2-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid is CC(CCNS(=O)(=O)NCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid?
The InChIKey is QNJVWAVEIPVGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2O4S/c1-5(6(13)14)2-3-11-17(15,16)12-4-7(8,9)10/h5,11-12H,2-4H2,1H3,(H,13,14).
What are the key properties of 2-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid?
2-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 2-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid is sourced from PubChem (CID 114806704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).