(2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid

C12H14F3NO4S — CID 28828998

IUPAC(2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H14F3NO4S/c1-7(2)10(11(17)18)16-21(19,20)9-6-4-3-5-8(9)12(13,14)15/h3-7,10,16H,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyDMDAOLYQZGQWTK-JTQLQIEISA-N
MW325.31 g/mol
LogP2.09
Rot. Bonds5

About (2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid

(2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid (PubChem CID 28828998) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
PubChem CID28828998
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Name(2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H14F3NO4S/c1-7(2)10(11(17)18)16-21(19,20)9-6-4-3-5-8(9)12(13,14)15/h3-7,10,16H,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyDMDAOLYQZGQWTK-JTQLQIEISA-N
XLogP2.09
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 28828701
(2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 972328
(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 6922915
N-benzhydryl-2-(trifluoromethyl)benzenesulfonamide
CID 2568637
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43091494
(2S)-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122069110
(2S)-2-[(2,3-dichlorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 61137287
2-methyl-4-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 80537599
3-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]butanoic acid
CID 122067949
(2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79010898
N-(2-hydroxy-3-methylbutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 115754908

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid (CID 28828998) is (2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
The InChIKey is DMDAOLYQZGQWTK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14F3NO4S/c1-7(2)10(11(17)18)16-21(19,20)9-6-4-3-5-8(9)12(13,14)15/h3-7,10,16H,1-2H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid has a molecular weight of 325.31 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 28828998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).