3,3,3-trifluoro-2-methyl-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid

C9H11F3N2O4S — CID 79795390

IUPAC3,3,3-trifluoro-2-methyl-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid
SMILESCC(NC(=O)CN1CSCC1=O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H11F3N2O4S/c1-8(7(17)18,9(10,11)12)13-5(15)2-14-4-19-3-6(14)16/h2-4H2,1H3,(H,13,15)(H,17,18)
InChIKeyUBFLABUPZRIAAM-UHFFFAOYSA-N
MW300.26 g/mol
LogP0.04
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid (PubChem CID 79795390) has the molecular formula C9H11F3N2O4S and a molecular weight of 300.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid
PubChem CID79795390
Molecular FormulaC9H11F3N2O4S
Molecular Weight300.26 g/mol
Exact Mass300.04
IUPAC Name3,3,3-trifluoro-2-methyl-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid
SMILESCC(NC(=O)CN1CSCC1=O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H11F3N2O4S/c1-8(7(17)18,9(10,11)12)13-5(15)2-14-4-19-3-6(14)16/h2-4H2,1H3,(H,13,15)(H,17,18)
InChIKeyUBFLABUPZRIAAM-UHFFFAOYSA-N
XLogP0.04
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid (CID 79795390) is 3,3,3-trifluoro-2-methyl-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid is CC(NC(=O)CN1CSCC1=O)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid?
The InChIKey is UBFLABUPZRIAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O4S/c1-8(7(17)18,9(10,11)12)13-5(15)2-14-4-19-3-6(14)16/h2-4H2,1H3,(H,13,15)(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid has a molecular weight of 300.26 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 79795390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).