3-(4-amino-2-fluorophenyl)sulfanyl-2-phenylpropanoic acid

C15H14FNO2S — CID 64566426

IUPAC3-(4-amino-2-fluorophenyl)sulfanyl-2-phenylpropanoic acid
SMILESNc1ccc(SCC(C(=O)O)c2ccccc2)c(F)c1
InChIInChI=1S/C15H14FNO2S/c16-13-8-11(17)6-7-14(13)20-9-12(15(18)19)10-4-2-1-3-5-10/h1-8,12H,9,17H2,(H,18,19)
InChIKeyOOKDTFOGLBOBGM-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.37
Rot. Bonds5

About 3-(4-amino-2-fluorophenyl)sulfanyl-2-phenylpropanoic acid

3-(4-amino-2-fluorophenyl)sulfanyl-2-phenylpropanoic acid (PubChem CID 64566426) has the molecular formula C15H14FNO2S and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-(4-amino-2-fluorophenyl)sulfanyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(4-amino-2-fluorophenyl)sulfanyl-2-phenylpropanoic acid
PubChem CID64566426
Molecular FormulaC15H14FNO2S
Molecular Weight291.35 g/mol
Exact Mass291.07
IUPAC Name3-(4-amino-2-fluorophenyl)sulfanyl-2-phenylpropanoic acid
SMILESNc1ccc(SCC(C(=O)O)c2ccccc2)c(F)c1
InChIInChI=1S/C15H14FNO2S/c16-13-8-11(17)6-7-14(13)20-9-12(15(18)19)10-4-2-1-3-5-10/h1-8,12H,9,17H2,(H,18,19)
InChIKeyOOKDTFOGLBOBGM-UHFFFAOYSA-N
XLogP3.37
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-amino-2-fluorophenyl)sulfanyl-2-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-fluorophenyl)sulfanyl-2-phenylpropanoic acid?
The IUPAC name of 3-(4-amino-2-fluorophenyl)sulfanyl-2-phenylpropanoic acid (CID 64566426) is 3-(4-amino-2-fluorophenyl)sulfanyl-2-phenylpropanoic acid.
What is the SMILES notation for 3-(4-amino-2-fluorophenyl)sulfanyl-2-phenylpropanoic acid?
The canonical SMILES for 3-(4-amino-2-fluorophenyl)sulfanyl-2-phenylpropanoic acid is Nc1ccc(SCC(C(=O)O)c2ccccc2)c(F)c1.
What is the InChIKey of 3-(4-amino-2-fluorophenyl)sulfanyl-2-phenylpropanoic acid?
The InChIKey is OOKDTFOGLBOBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2S/c16-13-8-11(17)6-7-14(13)20-9-12(15(18)19)10-4-2-1-3-5-10/h1-8,12H,9,17H2,(H,18,19).
What are the key properties of 3-(4-amino-2-fluorophenyl)sulfanyl-2-phenylpropanoic acid?
3-(4-amino-2-fluorophenyl)sulfanyl-2-phenylpropanoic acid has a molecular weight of 291.35 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-fluorophenyl)sulfanyl-2-phenylpropanoic acid is sourced from PubChem (CID 64566426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).