2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-methylpropanoic acid

C15H15F3N2O4S — CID 120515969

IUPAC2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)CC(O)(c1nc2ccccc2s1)C(F)(F)F)C(=O)O
InChIInChI=1S/C15H15F3N2O4S/c1-13(2,12(22)23)20-10(21)7-14(24,15(16,17)18)11-19-8-5-3-4-6-9(8)25-11/h3-6,24H,7H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyXXEUCYLBCCAYKW-UHFFFAOYSA-N
MW376.36 g/mol
LogP2.42
Rot. Bonds5

About 2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-methylpropanoic acid

2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-methylpropanoic acid (PubChem CID 120515969) has the molecular formula C15H15F3N2O4S and a molecular weight of 376.36 g/mol. Its IUPAC name is 2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-methylpropanoic acid
PubChem CID120515969
Molecular FormulaC15H15F3N2O4S
Molecular Weight376.36 g/mol
Exact Mass376.07
IUPAC Name2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)CC(O)(c1nc2ccccc2s1)C(F)(F)F)C(=O)O
InChIInChI=1S/C15H15F3N2O4S/c1-13(2,12(22)23)20-10(21)7-14(24,15(16,17)18)11-19-8-5-3-4-6-9(8)25-11/h3-6,24H,7H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyXXEUCYLBCCAYKW-UHFFFAOYSA-N
XLogP2.42
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-methylpropanoic acid with MolForge

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Related Compounds

3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-prop-2-ynylbutanamide
CID 110884012
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(3-hydroxypropyl)butanamide
CID 110888396
3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutanamide
CID 17442266
(3R)-3-(1,3-benzothiazol-2-yl)-N-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxybutanamide
CID 29371128
3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxybutanamide
CID 112808967
3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methylphenyl)-4,4,4-trifluoro-3-hydroxybutanamide
CID 112810640
3-(1,3-benzothiazol-2-yl)-N-[4-(cyanomethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanamide
CID 112811245
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(1-morpholin-4-ylpropan-2-yl)butanamide
CID 112827377
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(2-morpholin-4-ylpropyl)butanamide
CID 112820591
(3S)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-[(1S,3R)-3-methylsulfanylcyclohexyl]butanamide
CID 97317284
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[(4-methylphenyl)methyl]butanamide
CID 112812233
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylbutanamide
CID 112810450

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-methylpropanoic acid (CID 120515969) is 2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-methylpropanoic acid is CC(C)(NC(=O)CC(O)(c1nc2ccccc2s1)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-methylpropanoic acid?
The InChIKey is XXEUCYLBCCAYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O4S/c1-13(2,12(22)23)20-10(21)7-14(24,15(16,17)18)11-19-8-5-3-4-6-9(8)25-11/h3-6,24H,7H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-methylpropanoic acid?
2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-methylpropanoic acid has a molecular weight of 376.36 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 120515969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).