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

C7H13F3N2O4S — CID 104977827

IUPAC(2S)-3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C7H13F3N2O4S/c1-4(2)5(6(13)14)12-17(15,16)11-3-7(8,9)10/h4-5,11-12H,3H2,1-2H3,(H,13,14)/t5-/m0/s1
InChIKeyNBAFJFZJFDQIFJ-YFKPBYRVSA-N
MW278.25 g/mol
LogP0.08
Rot. Bonds6

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

(2S)-3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid (PubChem CID 104977827) has the molecular formula C7H13F3N2O4S and a molecular weight of 278.25 g/mol. Its IUPAC name is (2S)-3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
PubChem CID104977827
Molecular FormulaC7H13F3N2O4S
Molecular Weight278.25 g/mol
Exact Mass278.05
IUPAC Name(2S)-3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C7H13F3N2O4S/c1-4(2)5(6(13)14)12-17(15,16)11-3-7(8,9)10/h4-5,11-12H,3H2,1-2H3,(H,13,14)/t5-/m0/s1
InChIKeyNBAFJFZJFDQIFJ-YFKPBYRVSA-N
XLogP0.08
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
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

2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
CID 114805476
(2S)-3-methyl-2-(propylsulfamoylamino)butanoic acid
CID 104977826
2-methyl-6-(2,2,2-trifluoroethylsulfamoylamino)heptanoic acid
CID 114806412
4,4-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid
CID 114806969
3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid;hydrochloride
CID 138109921
(2R)-2-(tert-butylsulfamoylamino)-3-methylbutanoic acid
CID 104977951
5-methoxy-5-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid
CID 114806989
(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 79010445
2,2-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid
CID 114806866
5-methyl-4-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]hexanoic acid
CID 114806283
3-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]butanoic acid
CID 122067949
3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43091494

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid (CID 104977827) is (2S)-3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid is CC(C)[C@H](NS(=O)(=O)NCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid?
The InChIKey is NBAFJFZJFDQIFJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H13F3N2O4S/c1-4(2)5(6(13)14)12-17(15,16)11-3-7(8,9)10/h4-5,11-12H,3H2,1-2H3,(H,13,14)/t5-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid?
(2S)-3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid has a molecular weight of 278.25 g/mol, XLogP of 0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid is sourced from PubChem (CID 104977827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).