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

C13H16FNO3S — CID 43092355

IUPAC4-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CSc1ccc(F)cc1
InChIInChI=1S/C13H16FNO3S/c1-15(8-2-3-13(17)18)12(16)9-19-11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyHBUVEKYPWNNNIC-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.24
Rot. Bonds7

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

4-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]butanoic acid (PubChem CID 43092355) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]butanoic acid
PubChem CID43092355
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name4-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CSc1ccc(F)cc1
InChIInChI=1S/C13H16FNO3S/c1-15(8-2-3-13(17)18)12(16)9-19-11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyHBUVEKYPWNNNIC-UHFFFAOYSA-N
XLogP2.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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 4-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]butanoic acid (CID 43092355) is 4-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)CSc1ccc(F)cc1.
What is the InChIKey of 4-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]butanoic acid?
The InChIKey is HBUVEKYPWNNNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-15(8-2-3-13(17)18)12(16)9-19-11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,17,18).
What are the key properties of 4-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]butanoic acid?
4-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]butanoic acid has a molecular weight of 285.34 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]butanoic acid is sourced from PubChem (CID 43092355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).