2,2-dimethyl-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]butanoic acid

C13H17F3N2O3S — CID 119139752

IUPAC2,2-dimethyl-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]butanoic acid
SMILESCCC(NC(=O)CC(C)(C)C(=O)O)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H17F3N2O3S/c1-4-7(10-18-8(6-22-10)13(14,15)16)17-9(19)5-12(2,3)11(20)21/h6-7H,4-5H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyBNPDLYRHWYGSCW-UHFFFAOYSA-N
MW338.35 g/mol
LogP3.23
Rot. Bonds6

About 2,2-dimethyl-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]butanoic acid

2,2-dimethyl-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]butanoic acid (PubChem CID 119139752) has the molecular formula C13H17F3N2O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is 2,2-dimethyl-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]butanoic acid
PubChem CID119139752
Molecular FormulaC13H17F3N2O3S
Molecular Weight338.35 g/mol
Exact Mass338.09
IUPAC Name2,2-dimethyl-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]butanoic acid
SMILESCCC(NC(=O)CC(C)(C)C(=O)O)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H17F3N2O3S/c1-4-7(10-18-8(6-22-10)13(14,15)16)17-9(19)5-12(2,3)11(20)21/h6-7H,4-5H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyBNPDLYRHWYGSCW-UHFFFAOYSA-N
XLogP3.23
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]butanoic acid (CID 119139752) is 2,2-dimethyl-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]butanoic acid is CCC(NC(=O)CC(C)(C)C(=O)O)c1nc(C(F)(F)F)cs1.
What is the InChIKey of 2,2-dimethyl-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]butanoic acid?
The InChIKey is BNPDLYRHWYGSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3S/c1-4-7(10-18-8(6-22-10)13(14,15)16)17-9(19)5-12(2,3)11(20)21/h6-7H,4-5H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 2,2-dimethyl-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]butanoic acid?
2,2-dimethyl-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]butanoic acid has a molecular weight of 338.35 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]butanoic acid is sourced from PubChem (CID 119139752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).