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

C15H14FNO2S — CID 64566222

IUPAC3-(2-amino-4-fluorophenyl)sulfanyl-2-phenylpropanoic acid
SMILESNc1cc(F)ccc1SCC(C(=O)O)c1ccccc1
InChIInChI=1S/C15H14FNO2S/c16-11-6-7-14(13(17)8-11)20-9-12(15(18)19)10-4-2-1-3-5-10/h1-8,12H,9,17H2,(H,18,19)
InChIKeyKDSZEDCPGOUVOM-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.37
Rot. Bonds5

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

3-(2-amino-4-fluorophenyl)sulfanyl-2-phenylpropanoic acid (PubChem CID 64566222) has the molecular formula C15H14FNO2S and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-(2-amino-4-fluorophenyl)sulfanyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(2-amino-4-fluorophenyl)sulfanyl-2-phenylpropanoic acid
PubChem CID64566222
Molecular FormulaC15H14FNO2S
Molecular Weight291.35 g/mol
Exact Mass291.07
IUPAC Name3-(2-amino-4-fluorophenyl)sulfanyl-2-phenylpropanoic acid
SMILESNc1cc(F)ccc1SCC(C(=O)O)c1ccccc1
InChIInChI=1S/C15H14FNO2S/c16-11-6-7-14(13(17)8-11)20-9-12(15(18)19)10-4-2-1-3-5-10/h1-8,12H,9,17H2,(H,18,19)
InChIKeyKDSZEDCPGOUVOM-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'}

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Related Compounds

{2-[(4-Aminophenyl)sulfanyl]phenyl}acetic acid
CID 827122
3-(2-Aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoic acid
CID 13327095
[2-(4-Aminophenylthio)-4-fluorophenyl]acetic acid
CID 12756953
alpha-[[(2-Aminophenyl)-thio]-methyl]-4-(trifluoromethyl)-benzene acetic acid
CID 54486421
2-(2-Aminophenylthio)-5-fluorobenzoic acid
CID 58015273
2-[(2-Amino-4-fluorophenyl)sulfanylmethyl]-2-butylhexanoic acid
CID 59925811
3-(2-Aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 67941505
2-(4-Amino-3-fluorophenyl)-3-phenylpropanoic acid
CID 89227450
2-(4-Amino-3-fluorophenyl)-2-(3-fluorophenyl)acetic acid
CID 89227472
2-[4-[2-Amino-4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid;prop-1-ene
CID 142916317
2-[4-(Ethylsulfanylamino)-3-fluorophenyl]propanoic acid
CID 143443949
2-(2-Amino-4-fluorophenyl)sulfanylbenzoic acid
CID 143447023

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-fluorophenyl)sulfanyl-2-phenylpropanoic acid?
The IUPAC name of 3-(2-amino-4-fluorophenyl)sulfanyl-2-phenylpropanoic acid (CID 64566222) is 3-(2-amino-4-fluorophenyl)sulfanyl-2-phenylpropanoic acid.
What is the SMILES notation for 3-(2-amino-4-fluorophenyl)sulfanyl-2-phenylpropanoic acid?
The canonical SMILES for 3-(2-amino-4-fluorophenyl)sulfanyl-2-phenylpropanoic acid is Nc1cc(F)ccc1SCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-(2-amino-4-fluorophenyl)sulfanyl-2-phenylpropanoic acid?
The InChIKey is KDSZEDCPGOUVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2S/c16-11-6-7-14(13(17)8-11)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-(2-amino-4-fluorophenyl)sulfanyl-2-phenylpropanoic acid?
3-(2-amino-4-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-(2-amino-4-fluorophenyl)sulfanyl-2-phenylpropanoic acid is sourced from PubChem (CID 64566222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).