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

C10H13F3N2O4S — CID 79796070

IUPAC3,3,3-trifluoro-2-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid
SMILESCC(NC(=O)CCN1CCSC1=O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H13F3N2O4S/c1-9(7(17)18,10(11,12)13)14-6(16)2-3-15-4-5-20-8(15)19/h2-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyYJDRBOUNJXMWJL-UHFFFAOYSA-N
MW314.29 g/mol
LogP1.07
Rot. Bonds5

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

3,3,3-trifluoro-2-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid (PubChem CID 79796070) has the molecular formula C10H13F3N2O4S and a molecular weight of 314.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid
PubChem CID79796070
Molecular FormulaC10H13F3N2O4S
Molecular Weight314.29 g/mol
Exact Mass314.05
IUPAC Name3,3,3-trifluoro-2-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid
SMILESCC(NC(=O)CCN1CCSC1=O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H13F3N2O4S/c1-9(7(17)18,10(11,12)13)14-6(16)2-3-15-4-5-20-8(15)19/h2-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyYJDRBOUNJXMWJL-UHFFFAOYSA-N
XLogP1.07
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid (CID 79796070) is 3,3,3-trifluoro-2-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid is CC(NC(=O)CCN1CCSC1=O)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid?
The InChIKey is YJDRBOUNJXMWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O4S/c1-9(7(17)18,10(11,12)13)14-6(16)2-3-15-4-5-20-8(15)19/h2-5H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid has a molecular weight of 314.29 g/mol, XLogP of 1.07, 5 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-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 79796070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).