(2S)-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbutanoic acid

C12H14F3NO5S — CID 122069110

IUPAC(2S)-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1cc(C(F)(F)F)ccc1O)C(=O)O
InChIInChI=1S/C12H14F3NO5S/c1-6(2)10(11(18)19)16-22(20,21)9-5-7(12(13,14)15)3-4-8(9)17/h3-6,10,16-17H,1-2H3,(H,18,19)/t10-/m0/s1
InChIKeyNQFOGDLJSJOIDX-JTQLQIEISA-N
MW341.31 g/mol
LogP1.80
Rot. Bonds5

About (2S)-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbutanoic acid

(2S)-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 122069110) has the molecular formula C12H14F3NO5S and a molecular weight of 341.31 g/mol. Its IUPAC name is (2S)-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID122069110
Molecular FormulaC12H14F3NO5S
Molecular Weight341.31 g/mol
Exact Mass341.05
IUPAC Name(2S)-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1cc(C(F)(F)F)ccc1O)C(=O)O
InChIInChI=1S/C12H14F3NO5S/c1-6(2)10(11(18)19)16-22(20,21)9-5-7(12(13,14)15)3-4-8(9)17/h3-6,10,16-17H,1-2H3,(H,18,19)/t10-/m0/s1
InChIKeyNQFOGDLJSJOIDX-JTQLQIEISA-N
XLogP1.80
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43091494
(2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 28828998
(2S,3R)-3-hydroxy-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 102251134
2-[[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 122068118
(2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 972328
(2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79010727
3-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]butanoic acid
CID 122067949
(2R)-N-hydroxy-3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanamide
CID 6539665
(2S)-3-methyl-2-[2-methyl-4-(trifluoromethyl)anilino]butanoic acid
CID 54398111
3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43240869
(E)-3-[2-(propan-2-ylsulfamoyl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 25011433
(2S)-3-methyl-2-[[8-[4-(trifluoromethyl)phenyl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 59477298

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbutanoic acid (CID 122069110) is (2S)-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)c1cc(C(F)(F)F)ccc1O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is NQFOGDLJSJOIDX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14F3NO5S/c1-6(2)10(11(18)19)16-22(20,21)9-5-7(12(13,14)15)3-4-8(9)17/h3-6,10,16-17H,1-2H3,(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 341.31 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 122069110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).