2-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid

C13H16FNO3S — CID 62817936

IUPAC2-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)CSc1ccc(F)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C13H16FNO3S/c1-13(2,12(17)18)15(3)11(16)8-19-10-6-4-9(14)5-7-10/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyGJBYJWCIUBCZNG-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.24
Rot. Bonds5

About 2-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid

2-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid (PubChem CID 62817936) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid
PubChem CID62817936
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name2-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)CSc1ccc(F)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C13H16FNO3S/c1-13(2,12(17)18)15(3)11(16)8-19-10-6-4-9(14)5-7-10/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyGJBYJWCIUBCZNG-UHFFFAOYSA-N
XLogP2.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid (CID 62817936) is 2-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid is CN(C(=O)CSc1ccc(F)cc1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is GJBYJWCIUBCZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-13(2,12(17)18)15(3)11(16)8-19-10-6-4-9(14)5-7-10/h4-7H,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid?
2-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 285.34 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62817936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).