3,3,3-trifluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylmethyl]propanoic acid

C9H14F3NO4S — CID 114232440

IUPAC3,3,3-trifluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylmethyl]propanoic acid
SMILESCC(C)NC(=O)CS(=O)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H14F3NO4S/c1-5(2)13-7(14)4-18(17)3-6(8(15)16)9(10,11)12/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyALIKIKXTJPEYML-UHFFFAOYSA-N
MW289.28 g/mol
LogP0.52
Rot. Bonds6

About 3,3,3-trifluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylmethyl]propanoic acid

3,3,3-trifluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylmethyl]propanoic acid (PubChem CID 114232440) has the molecular formula C9H14F3NO4S and a molecular weight of 289.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylmethyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylmethyl]propanoic acid
PubChem CID114232440
Molecular FormulaC9H14F3NO4S
Molecular Weight289.28 g/mol
Exact Mass289.06
IUPAC Name3,3,3-trifluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylmethyl]propanoic acid
SMILESCC(C)NC(=O)CS(=O)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H14F3NO4S/c1-5(2)13-7(14)4-18(17)3-6(8(15)16)9(10,11)12/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyALIKIKXTJPEYML-UHFFFAOYSA-N
XLogP0.52
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylmethyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylmethyl]propanoic acid (CID 114232440) is 3,3,3-trifluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylmethyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylmethyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylmethyl]propanoic acid is CC(C)NC(=O)CS(=O)CC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylmethyl]propanoic acid?
The InChIKey is ALIKIKXTJPEYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4S/c1-5(2)13-7(14)4-18(17)3-6(8(15)16)9(10,11)12/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylmethyl]propanoic acid?
3,3,3-trifluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylmethyl]propanoic acid has a molecular weight of 289.28 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylmethyl]propanoic acid is sourced from PubChem (CID 114232440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).