2-acetamido-3-(4-fluorophenyl)sulfinylpropanoic acid

C11H12FNO4S — CID 64583707

IUPAC2-acetamido-3-(4-fluorophenyl)sulfinylpropanoic acid
SMILESCC(=O)NC(CS(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C11H12FNO4S/c1-7(14)13-10(11(15)16)6-18(17)9-4-2-8(12)3-5-9/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeySBZADYKICMWLMU-UHFFFAOYSA-N
MW273.29 g/mol
LogP0.52
Rot. Bonds5

About 2-acetamido-3-(4-fluorophenyl)sulfinylpropanoic acid

2-acetamido-3-(4-fluorophenyl)sulfinylpropanoic acid (PubChem CID 64583707) has the molecular formula C11H12FNO4S and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-acetamido-3-(4-fluorophenyl)sulfinylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-fluorophenyl)sulfinylpropanoic acid
PubChem CID64583707
Molecular FormulaC11H12FNO4S
Molecular Weight273.29 g/mol
Exact Mass273.05
IUPAC Name2-acetamido-3-(4-fluorophenyl)sulfinylpropanoic acid
SMILESCC(=O)NC(CS(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C11H12FNO4S/c1-7(14)13-10(11(15)16)6-18(17)9-4-2-8(12)3-5-9/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeySBZADYKICMWLMU-UHFFFAOYSA-N
XLogP0.52
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-fluorophenyl)sulfinyl-2-methylpropanoic acid
CID 61304128
(2R)-2-acetamido-3-[(2-chloro-5-fluorophenyl)methylsulfinyl]propanoic acid
CID 107775444
2-acetamido-3-(3-methoxyphenyl)sulfinylpropanoic acid
CID 64583525
2-acetamido-3-(4-fluorophenoxy)propanoic acid
CID 65442176
methyl 2-acetamido-3-(4-chlorophenyl)sulfinylpropanoate
CID 65474608
2-acetamido-3-(difluoromethylsulfinyl)propanoic acid
CID 107768785
methyl 2-acetamido-3-(3-chloro-4-fluorophenyl)sulfinylpropanoate
CID 115477184
2-acetamido-3-benzylsulfinylpropanoic acid
CID 64583710
2-acetamido-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]propanoic acid
CID 107768743
methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfinylpropanoate
CID 65475192
(2S)-2-acetamido-3-[(4-fluorophenyl)diazenyl]sulfanylpropanoic acid
CID 71347080
(2R)-2-acetamido-3-[(4-methylphenyl)methylsulfinyl]propanoic acid
CID 107775459

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-fluorophenyl)sulfinylpropanoic acid?
The IUPAC name of 2-acetamido-3-(4-fluorophenyl)sulfinylpropanoic acid (CID 64583707) is 2-acetamido-3-(4-fluorophenyl)sulfinylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-(4-fluorophenyl)sulfinylpropanoic acid?
The canonical SMILES for 2-acetamido-3-(4-fluorophenyl)sulfinylpropanoic acid is CC(=O)NC(CS(=O)c1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4-fluorophenyl)sulfinylpropanoic acid?
The InChIKey is SBZADYKICMWLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4S/c1-7(14)13-10(11(15)16)6-18(17)9-4-2-8(12)3-5-9/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-acetamido-3-(4-fluorophenyl)sulfinylpropanoic acid?
2-acetamido-3-(4-fluorophenyl)sulfinylpropanoic acid has a molecular weight of 273.29 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-fluorophenyl)sulfinylpropanoic acid is sourced from PubChem (CID 64583707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).