(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid

C10H13F3O6S — CID 54053079

IUPAC(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid
SMILESC[C@H](CS)C(=O)O[C@@H](CC(=O)OCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H13F3O6S/c1-5(3-20)9(17)19-6(8(15)16)2-7(14)18-4-10(11,12)13/h5-6,20H,2-4H2,1H3,(H,15,16)/t5-,6+/m1/s1
InChIKeyLUHVZGAMOZMRQK-RITPCOANSA-N
MW318.27 g/mol
LogP1.04
Rot. Bonds7

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

(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid (PubChem CID 54053079) has the molecular formula C10H13F3O6S and a molecular weight of 318.27 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid
PubChem CID54053079
Molecular FormulaC10H13F3O6S
Molecular Weight318.27 g/mol
Exact Mass318.04
IUPAC Name(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid
SMILESC[C@H](CS)C(=O)O[C@@H](CC(=O)OCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H13F3O6S/c1-5(3-20)9(17)19-6(8(15)16)2-7(14)18-4-10(11,12)13/h5-6,20H,2-4H2,1H3,(H,15,16)/t5-,6+/m1/s1
InChIKeyLUHVZGAMOZMRQK-RITPCOANSA-N
XLogP1.04
TPSA89.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid?
The IUPAC name of (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid (CID 54053079) is (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid.
What is the SMILES notation for (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid?
The canonical SMILES for (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid is C[C@H](CS)C(=O)O[C@@H](CC(=O)OCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid?
The InChIKey is LUHVZGAMOZMRQK-RITPCOANSA-N. The full InChI is InChI=1S/C10H13F3O6S/c1-5(3-20)9(17)19-6(8(15)16)2-7(14)18-4-10(11,12)13/h5-6,20H,2-4H2,1H3,(H,15,16)/t5-,6+/m1/s1.
What are the key properties of (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid?
(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid has a molecular weight of 318.27 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid is sourced from PubChem (CID 54053079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).