(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid

C12H15F3O7S — CID 54403281

IUPAC(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid
SMILESCC(=O)SC[C@@H](C)C(=O)O[C@@H](CC(=O)OCC(F)(F)F)C(=O)O
InChIInChI=1S/C12H15F3O7S/c1-6(4-23-7(2)16)11(20)22-8(10(18)19)3-9(17)21-5-12(13,14)15/h6,8H,3-5H2,1-2H3,(H,18,19)/t6-,8+/m1/s1
InChIKeyVOYFJLWAHUGQOK-SVRRBLITSA-N
MW360.31 g/mol
LogP1.39
Rot. Bonds8

About (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid

(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid (PubChem CID 54403281) has the molecular formula C12H15F3O7S and a molecular weight of 360.31 g/mol. Its IUPAC name is (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid
PubChem CID54403281
Molecular FormulaC12H15F3O7S
Molecular Weight360.31 g/mol
Exact Mass360.05
IUPAC Name(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid
SMILESCC(=O)SC[C@@H](C)C(=O)O[C@@H](CC(=O)OCC(F)(F)F)C(=O)O
InChIInChI=1S/C12H15F3O7S/c1-6(4-23-7(2)16)11(20)22-8(10(18)19)3-9(17)21-5-12(13,14)15/h6,8H,3-5H2,1-2H3,(H,18,19)/t6-,8+/m1/s1
InChIKeyVOYFJLWAHUGQOK-SVRRBLITSA-N
XLogP1.39
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid?
The IUPAC name of (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid (CID 54403281) is (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid.
What is the SMILES notation for (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid?
The canonical SMILES for (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid is CC(=O)SC[C@@H](C)C(=O)O[C@@H](CC(=O)OCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid?
The InChIKey is VOYFJLWAHUGQOK-SVRRBLITSA-N. The full InChI is InChI=1S/C12H15F3O7S/c1-6(4-23-7(2)16)11(20)22-8(10(18)19)3-9(17)21-5-12(13,14)15/h6,8H,3-5H2,1-2H3,(H,18,19)/t6-,8+/m1/s1.
What are the key properties of (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid?
(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid has a molecular weight of 360.31 g/mol, XLogP of 1.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid is sourced from PubChem (CID 54403281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).