(2S)-2-hydroxy-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid

C22H18F3NO5S — CID 24746103

IUPAC(2S)-2-hydroxy-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid
SMILESO=C(C[C@H](O)C(=O)O)Nc1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1
InChIInChI=1S/C22H18F3NO5S/c23-22(24,25)20-17(13-4-2-1-3-5-13)10-16(32-20)12-31-15-8-6-14(7-9-15)26-19(28)11-18(27)21(29)30/h1-10,18,27H,11-12H2,(H,26,28)(H,29,30)/t18-/m0/s1
InChIKeyFVDLWTWJVFQFHH-SFHVURJKSA-N
MW465.45 g/mol
LogP4.79
Rot. Bonds8

About (2S)-2-hydroxy-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid

(2S)-2-hydroxy-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid (PubChem CID 24746103) has the molecular formula C22H18F3NO5S and a molecular weight of 465.45 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid
PubChem CID24746103
Molecular FormulaC22H18F3NO5S
Molecular Weight465.45 g/mol
Exact Mass465.09
IUPAC Name(2S)-2-hydroxy-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid
SMILESO=C(C[C@H](O)C(=O)O)Nc1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1
InChIInChI=1S/C22H18F3NO5S/c23-22(24,25)20-17(13-4-2-1-3-5-13)10-16(32-20)12-31-15-8-6-14(7-9-15)26-19(28)11-18(27)21(29)30/h1-10,18,27H,11-12H2,(H,26,28)(H,29,30)/t18-/m0/s1
InChIKeyFVDLWTWJVFQFHH-SFHVURJKSA-N
XLogP4.79
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid (CID 24746103) is (2S)-2-hydroxy-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid is O=C(C[C@H](O)C(=O)O)Nc1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1.
What is the InChIKey of (2S)-2-hydroxy-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid?
The InChIKey is FVDLWTWJVFQFHH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18F3NO5S/c23-22(24,25)20-17(13-4-2-1-3-5-13)10-16(32-20)12-31-15-8-6-14(7-9-15)26-19(28)11-18(27)21(29)30/h1-10,18,27H,11-12H2,(H,26,28)(H,29,30)/t18-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid?
(2S)-2-hydroxy-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid has a molecular weight of 465.45 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid is sourced from PubChem (CID 24746103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).