2-amino-4-fluoro-4-pyridin-2-ylsulfanylbutanoic acid

C9H11FN2O2S — CID 166951355

IUPAC2-amino-4-fluoro-4-pyridin-2-ylsulfanylbutanoic acid
SMILESNC(CC(F)Sc1ccccn1)C(=O)O
InChIInChI=1S/C9H11FN2O2S/c10-7(5-6(11)9(13)14)15-8-3-1-2-4-12-8/h1-4,6-7H,5,11H2,(H,13,14)
InChIKeySTWBOINNLXXPGK-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.27
Rot. Bonds5

About 2-amino-4-fluoro-4-pyridin-2-ylsulfanylbutanoic acid

2-amino-4-fluoro-4-pyridin-2-ylsulfanylbutanoic acid (PubChem CID 166951355) has the molecular formula C9H11FN2O2S and a molecular weight of 230.26 g/mol. Its IUPAC name is 2-amino-4-fluoro-4-pyridin-2-ylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-fluoro-4-pyridin-2-ylsulfanylbutanoic acid
PubChem CID166951355
Molecular FormulaC9H11FN2O2S
Molecular Weight230.26 g/mol
Exact Mass230.05
IUPAC Name2-amino-4-fluoro-4-pyridin-2-ylsulfanylbutanoic acid
SMILESNC(CC(F)Sc1ccccn1)C(=O)O
InChIInChI=1S/C9H11FN2O2S/c10-7(5-6(11)9(13)14)15-8-3-1-2-4-12-8/h1-4,6-7H,5,11H2,(H,13,14)
InChIKeySTWBOINNLXXPGK-UHFFFAOYSA-N
XLogP1.27
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-4-pyridin-2-ylsulfanylbutanoic acid?
The IUPAC name of 2-amino-4-fluoro-4-pyridin-2-ylsulfanylbutanoic acid (CID 166951355) is 2-amino-4-fluoro-4-pyridin-2-ylsulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-fluoro-4-pyridin-2-ylsulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-fluoro-4-pyridin-2-ylsulfanylbutanoic acid is NC(CC(F)Sc1ccccn1)C(=O)O.
What is the InChIKey of 2-amino-4-fluoro-4-pyridin-2-ylsulfanylbutanoic acid?
The InChIKey is STWBOINNLXXPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O2S/c10-7(5-6(11)9(13)14)15-8-3-1-2-4-12-8/h1-4,6-7H,5,11H2,(H,13,14).
What are the key properties of 2-amino-4-fluoro-4-pyridin-2-ylsulfanylbutanoic acid?
2-amino-4-fluoro-4-pyridin-2-ylsulfanylbutanoic acid has a molecular weight of 230.26 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-4-pyridin-2-ylsulfanylbutanoic acid is sourced from PubChem (CID 166951355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).