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

C12H14FNO3S — CID 43092006

IUPAC4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)CSc1ccccc1F
InChIInChI=1S/C12H14FNO3S/c13-9-4-1-2-5-10(9)18-8-11(15)14-7-3-6-12(16)17/h1-2,4-5H,3,6-8H2,(H,14,15)(H,16,17)
InChIKeyFWDMUWHMMRHLJS-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.90
Rot. Bonds7

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

4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid (PubChem CID 43092006) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid
PubChem CID43092006
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC Name4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)CSc1ccccc1F
InChIInChI=1S/C12H14FNO3S/c13-9-4-1-2-5-10(9)18-8-11(15)14-7-3-6-12(16)17/h1-2,4-5H,3,6-8H2,(H,14,15)(H,16,17)
InChIKeyFWDMUWHMMRHLJS-UHFFFAOYSA-N
XLogP1.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid (CID 43092006) is 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid is O=C(O)CCCNC(=O)CSc1ccccc1F.
What is the InChIKey of 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid?
The InChIKey is FWDMUWHMMRHLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3S/c13-9-4-1-2-5-10(9)18-8-11(15)14-7-3-6-12(16)17/h1-2,4-5H,3,6-8H2,(H,14,15)(H,16,17).
What are the key properties of 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid?
4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid has a molecular weight of 271.31 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid is sourced from PubChem (CID 43092006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).