2-[3-(2-fluorophenyl)sulfanylpropanoylamino]oxyacetic acid

C11H12FNO4S — CID 63930983

IUPAC2-[3-(2-fluorophenyl)sulfanylpropanoylamino]oxyacetic acid
SMILESO=C(O)CONC(=O)CCSc1ccccc1F
InChIInChI=1S/C11H12FNO4S/c12-8-3-1-2-4-9(8)18-6-5-10(14)13-17-7-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16)
InChIKeyPDDHRJPTCOKOOE-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.44
Rot. Bonds7

About 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]oxyacetic acid

2-[3-(2-fluorophenyl)sulfanylpropanoylamino]oxyacetic acid (PubChem CID 63930983) has the molecular formula C11H12FNO4S and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]oxyacetic acid.

Molecular Properties

Compound Name2-[3-(2-fluorophenyl)sulfanylpropanoylamino]oxyacetic acid
PubChem CID63930983
Molecular FormulaC11H12FNO4S
Molecular Weight273.29 g/mol
Exact Mass273.05
IUPAC Name2-[3-(2-fluorophenyl)sulfanylpropanoylamino]oxyacetic acid
SMILESO=C(O)CONC(=O)CCSc1ccccc1F
InChIInChI=1S/C11H12FNO4S/c12-8-3-1-2-4-9(8)18-6-5-10(14)13-17-7-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16)
InChIKeyPDDHRJPTCOKOOE-UHFFFAOYSA-N
XLogP1.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-oxoethoxy)-3-(2-fluorophenyl)sulfanylpropanamide
CID 112550573
3-(2-fluorophenyl)sulfanylpropanehydrazide
CID 43236853
2-[[2-[3-(2-fluorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid
CID 43465386
methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-methylbutanoate
CID 43408320
(2S)-2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxypropanoic acid
CID 61152189
2-[3-(2-fluorophenyl)sulfanylpropanoylamino]butanoic acid
CID 43469420
3-(2-fluorophenyl)sulfanyl-N-[2-(methylamino)ethyl]propanamide
CID 119502265
3-(2-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide
CID 43417674
3-(2-fluorophenyl)sulfanyl-N-[(2R)-2-hydroxypropyl]propanamide
CID 83032259
4-[3-(2-fluorophenyl)sulfanylpropanoylamino]benzamide
CID 26465908
2-(2-fluorophenyl)sulfanylacetic acid
CID 2740386
1-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449302

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]oxyacetic acid?
The IUPAC name of 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]oxyacetic acid (CID 63930983) is 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]oxyacetic acid.
What is the SMILES notation for 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]oxyacetic acid?
The canonical SMILES for 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]oxyacetic acid is O=C(O)CONC(=O)CCSc1ccccc1F.
What is the InChIKey of 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]oxyacetic acid?
The InChIKey is PDDHRJPTCOKOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4S/c12-8-3-1-2-4-9(8)18-6-5-10(14)13-17-7-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16).
What are the key properties of 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]oxyacetic acid?
2-[3-(2-fluorophenyl)sulfanylpropanoylamino]oxyacetic acid has a molecular weight of 273.29 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]oxyacetic acid is sourced from PubChem (CID 63930983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).