2-acetamido-3-(4-cyano-2-fluorophenyl)sulfanylpropanoic acid

C12H11FN2O3S — CID 107768460

IUPAC2-acetamido-3-(4-cyano-2-fluorophenyl)sulfanylpropanoic acid
SMILESCC(=O)NC(CSc1ccc(C#N)cc1F)C(=O)O
InChIInChI=1S/C12H11FN2O3S/c1-7(16)15-10(12(17)18)6-19-11-3-2-8(5-14)4-9(11)13/h2-4,10H,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyWVPCDMKWVZSAGY-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.38
Rot. Bonds5

About 2-acetamido-3-(4-cyano-2-fluorophenyl)sulfanylpropanoic acid

2-acetamido-3-(4-cyano-2-fluorophenyl)sulfanylpropanoic acid (PubChem CID 107768460) has the molecular formula C12H11FN2O3S and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-acetamido-3-(4-cyano-2-fluorophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-cyano-2-fluorophenyl)sulfanylpropanoic acid
PubChem CID107768460
Molecular FormulaC12H11FN2O3S
Molecular Weight282.30 g/mol
Exact Mass282.05
IUPAC Name2-acetamido-3-(4-cyano-2-fluorophenyl)sulfanylpropanoic acid
SMILESCC(=O)NC(CSc1ccc(C#N)cc1F)C(=O)O
InChIInChI=1S/C12H11FN2O3S/c1-7(16)15-10(12(17)18)6-19-11-3-2-8(5-14)4-9(11)13/h2-4,10H,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyWVPCDMKWVZSAGY-UHFFFAOYSA-N
XLogP1.38
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-cyano-2-fluorophenyl)sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-(4-cyano-2-fluorophenyl)sulfanylpropanoic acid (CID 107768460) is 2-acetamido-3-(4-cyano-2-fluorophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-(4-cyano-2-fluorophenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-(4-cyano-2-fluorophenyl)sulfanylpropanoic acid is CC(=O)NC(CSc1ccc(C#N)cc1F)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4-cyano-2-fluorophenyl)sulfanylpropanoic acid?
The InChIKey is WVPCDMKWVZSAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3S/c1-7(16)15-10(12(17)18)6-19-11-3-2-8(5-14)4-9(11)13/h2-4,10H,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-acetamido-3-(4-cyano-2-fluorophenyl)sulfanylpropanoic acid?
2-acetamido-3-(4-cyano-2-fluorophenyl)sulfanylpropanoic acid has a molecular weight of 282.30 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-cyano-2-fluorophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 107768460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).