2-[2-oxo-2-[pentan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid

C11H18F3NO3S — CID 104569556

IUPAC2-[2-oxo-2-[pentan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid
SMILESCCC(CC)N(CC(F)(F)F)C(=O)CSCC(=O)O
InChIInChI=1S/C11H18F3NO3S/c1-3-8(4-2)15(7-11(12,13)14)9(16)5-19-6-10(17)18/h8H,3-7H2,1-2H3,(H,17,18)
InChIKeyVSHFVHLHCFRABG-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.38
Rot. Bonds8

About 2-[2-oxo-2-[pentan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid

2-[2-oxo-2-[pentan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid (PubChem CID 104569556) has the molecular formula C11H18F3NO3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 2-[2-oxo-2-[pentan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[pentan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid
PubChem CID104569556
Molecular FormulaC11H18F3NO3S
Molecular Weight301.33 g/mol
Exact Mass301.10
IUPAC Name2-[2-oxo-2-[pentan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid
SMILESCCC(CC)N(CC(F)(F)F)C(=O)CSCC(=O)O
InChIInChI=1S/C11H18F3NO3S/c1-3-8(4-2)15(7-11(12,13)14)9(16)5-19-6-10(17)18/h8H,3-7H2,1-2H3,(H,17,18)
InChIKeyVSHFVHLHCFRABG-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[pentan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-[pentan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid (CID 104569556) is 2-[2-oxo-2-[pentan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-[pentan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-[pentan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid is CCC(CC)N(CC(F)(F)F)C(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-oxo-2-[pentan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid?
The InChIKey is VSHFVHLHCFRABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3S/c1-3-8(4-2)15(7-11(12,13)14)9(16)5-19-6-10(17)18/h8H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-oxo-2-[pentan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid?
2-[2-oxo-2-[pentan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid has a molecular weight of 301.33 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[pentan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid is sourced from PubChem (CID 104569556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).