4-[methyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid

C13H17F3N2O4S — CID 119173462

IUPAC4-[methyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid
SMILESCc1csc(C(O)(CC(=O)N(C)CCCC(=O)O)C(F)(F)F)n1
InChIInChI=1S/C13H17F3N2O4S/c1-8-7-23-11(17-8)12(22,13(14,15)16)6-9(19)18(2)5-3-4-10(20)21/h7,22H,3-6H2,1-2H3,(H,20,21)
InChIKeyPTUUQJFIBJHALC-UHFFFAOYSA-N
MW354.35 g/mol
LogP1.91
Rot. Bonds7

About 4-[methyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid

4-[methyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid (PubChem CID 119173462) has the molecular formula C13H17F3N2O4S and a molecular weight of 354.35 g/mol. Its IUPAC name is 4-[methyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid
PubChem CID119173462
Molecular FormulaC13H17F3N2O4S
Molecular Weight354.35 g/mol
Exact Mass354.09
IUPAC Name4-[methyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid
SMILESCc1csc(C(O)(CC(=O)N(C)CCCC(=O)O)C(F)(F)F)n1
InChIInChI=1S/C13H17F3N2O4S/c1-8-7-23-11(17-8)12(22,13(14,15)16)6-9(19)18(2)5-3-4-10(20)21/h7,22H,3-6H2,1-2H3,(H,20,21)
InChIKeyPTUUQJFIBJHALC-UHFFFAOYSA-N
XLogP1.91
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid (CID 119173462) is 4-[methyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid is Cc1csc(C(O)(CC(=O)N(C)CCCC(=O)O)C(F)(F)F)n1.
What is the InChIKey of 4-[methyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid?
The InChIKey is PTUUQJFIBJHALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O4S/c1-8-7-23-11(17-8)12(22,13(14,15)16)6-9(19)18(2)5-3-4-10(20)21/h7,22H,3-6H2,1-2H3,(H,20,21).
What are the key properties of 4-[methyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid?
4-[methyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid has a molecular weight of 354.35 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid is sourced from PubChem (CID 119173462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).