4-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid

C12H12F3NO4S — CID 61242915

IUPAC4-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid
SMILESO=C(NC(CCO)C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO4S/c13-12(14,15)21-8-3-1-7(2-4-8)10(18)16-9(5-6-17)11(19)20/h1-4,9,17H,5-6H2,(H,16,18)(H,19,20)
InChIKeyUYSIDEJGRXROCT-UHFFFAOYSA-N
MW323.29 g/mol
LogP1.86
Rot. Bonds6

About 4-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid

4-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid (PubChem CID 61242915) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is 4-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid
PubChem CID61242915
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Name4-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid
SMILESO=C(NC(CCO)C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO4S/c13-12(14,15)21-8-3-1-7(2-4-8)10(18)16-9(5-6-17)11(19)20/h1-4,9,17H,5-6H2,(H,16,18)(H,19,20)
InChIKeyUYSIDEJGRXROCT-UHFFFAOYSA-N
XLogP1.86
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid?
The IUPAC name of 4-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid (CID 61242915) is 4-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid?
The canonical SMILES for 4-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid is O=C(NC(CCO)C(=O)O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 4-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid?
The InChIKey is UYSIDEJGRXROCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c13-12(14,15)21-8-3-1-7(2-4-8)10(18)16-9(5-6-17)11(19)20/h1-4,9,17H,5-6H2,(H,16,18)(H,19,20).
What are the key properties of 4-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid?
4-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid has a molecular weight of 323.29 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 61242915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).