3,3,3-trifluoro-2-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid

C10H10F3NO3S2 — CID 79793203

IUPAC3,3,3-trifluoro-2-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid
SMILESCC(NC(=O)CSc1cccs1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H10F3NO3S2/c1-9(8(16)17,10(11,12)13)14-6(15)5-19-7-3-2-4-18-7/h2-4H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeySCHHDEPNLBAGSF-UHFFFAOYSA-N
MW313.32 g/mol
LogP2.36
Rot. Bonds5

About 3,3,3-trifluoro-2-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid (PubChem CID 79793203) has the molecular formula C10H10F3NO3S2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid
PubChem CID79793203
Molecular FormulaC10H10F3NO3S2
Molecular Weight313.32 g/mol
Exact Mass313.01
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid
SMILESCC(NC(=O)CSc1cccs1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H10F3NO3S2/c1-9(8(16)17,10(11,12)13)14-6(15)5-19-7-3-2-4-18-7/h2-4H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeySCHHDEPNLBAGSF-UHFFFAOYSA-N
XLogP2.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.36
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-thiophen-2-ylsulfanylacetyl)amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid (CID 79793203) is 3,3,3-trifluoro-2-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid is CC(NC(=O)CSc1cccs1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid?
The InChIKey is SCHHDEPNLBAGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3S2/c1-9(8(16)17,10(11,12)13)14-6(15)5-19-7-3-2-4-18-7/h2-4H,5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid has a molecular weight of 313.32 g/mol, XLogP of 2.36, 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-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid is sourced from PubChem (CID 79793203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).