2-amino-3-[5-(2-fluoroethoxy)-2-methylsulfanylphenyl]-2-methylpropanoic acid

C13H18FNO3S — CID 90345521

IUPAC2-amino-3-[5-(2-fluoroethoxy)-2-methylsulfanylphenyl]-2-methylpropanoic acid
SMILESCSc1ccc(OCCF)cc1CC(C)(N)C(=O)O
InChIInChI=1S/C13H18FNO3S/c1-13(15,12(16)17)8-9-7-10(18-6-5-14)3-4-11(9)19-2/h3-4,7H,5-6,8,15H2,1-2H3,(H,16,17)
InChIKeyAKKDCUHTSUHBOE-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.10
Rot. Bonds7

About 2-amino-3-[5-(2-fluoroethoxy)-2-methylsulfanylphenyl]-2-methylpropanoic acid

2-amino-3-[5-(2-fluoroethoxy)-2-methylsulfanylphenyl]-2-methylpropanoic acid (PubChem CID 90345521) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-amino-3-[5-(2-fluoroethoxy)-2-methylsulfanylphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[5-(2-fluoroethoxy)-2-methylsulfanylphenyl]-2-methylpropanoic acid
PubChem CID90345521
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name2-amino-3-[5-(2-fluoroethoxy)-2-methylsulfanylphenyl]-2-methylpropanoic acid
SMILESCSc1ccc(OCCF)cc1CC(C)(N)C(=O)O
InChIInChI=1S/C13H18FNO3S/c1-13(15,12(16)17)8-9-7-10(18-6-5-14)3-4-11(9)19-2/h3-4,7H,5-6,8,15H2,1-2H3,(H,16,17)
InChIKeyAKKDCUHTSUHBOE-UHFFFAOYSA-N
XLogP2.10
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[5-(2-fluoroethoxy)-2-methylsulfanylphenyl]-2-methylpropanoic acid?
The IUPAC name of 2-amino-3-[5-(2-fluoroethoxy)-2-methylsulfanylphenyl]-2-methylpropanoic acid (CID 90345521) is 2-amino-3-[5-(2-fluoroethoxy)-2-methylsulfanylphenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-amino-3-[5-(2-fluoroethoxy)-2-methylsulfanylphenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-amino-3-[5-(2-fluoroethoxy)-2-methylsulfanylphenyl]-2-methylpropanoic acid is CSc1ccc(OCCF)cc1CC(C)(N)C(=O)O.
What is the InChIKey of 2-amino-3-[5-(2-fluoroethoxy)-2-methylsulfanylphenyl]-2-methylpropanoic acid?
The InChIKey is AKKDCUHTSUHBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-13(15,12(16)17)8-9-7-10(18-6-5-14)3-4-11(9)19-2/h3-4,7H,5-6,8,15H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-3-[5-(2-fluoroethoxy)-2-methylsulfanylphenyl]-2-methylpropanoic acid?
2-amino-3-[5-(2-fluoroethoxy)-2-methylsulfanylphenyl]-2-methylpropanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[5-(2-fluoroethoxy)-2-methylsulfanylphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 90345521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).