(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid

C11H15F3O5S2 — CID 18655163

IUPAC(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid
SMILESCC(=O)SC[C@@H](C)C(=O)O[C@@H](CSCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H15F3O5S2/c1-6(3-21-7(2)15)10(18)19-8(9(16)17)4-20-5-11(12,13)14/h6,8H,3-5H2,1-2H3,(H,16,17)/t6-,8+/m1/s1
InChIKeyXUPUEIUTBJHBRK-SVRRBLITSA-N
MW348.36 g/mol
LogP2.19
Rot. Bonds8

About (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid

(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid (PubChem CID 18655163) has the molecular formula C11H15F3O5S2 and a molecular weight of 348.36 g/mol. Its IUPAC name is (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid
PubChem CID18655163
Molecular FormulaC11H15F3O5S2
Molecular Weight348.36 g/mol
Exact Mass348.03
IUPAC Name(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid
SMILESCC(=O)SC[C@@H](C)C(=O)O[C@@H](CSCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H15F3O5S2/c1-6(3-21-7(2)15)10(18)19-8(9(16)17)4-20-5-11(12,13)14/h6,8H,3-5H2,1-2H3,(H,16,17)/t6-,8+/m1/s1
InChIKeyXUPUEIUTBJHBRK-SVRRBLITSA-N
XLogP2.19
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid (CID 18655163) is (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid is CC(=O)SC[C@@H](C)C(=O)O[C@@H](CSCC(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid?
The InChIKey is XUPUEIUTBJHBRK-SVRRBLITSA-N. The full InChI is InChI=1S/C11H15F3O5S2/c1-6(3-21-7(2)15)10(18)19-8(9(16)17)4-20-5-11(12,13)14/h6,8H,3-5H2,1-2H3,(H,16,17)/t6-,8+/m1/s1.
What are the key properties of (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid?
(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid has a molecular weight of 348.36 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid is sourced from PubChem (CID 18655163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).