2-amino-3-[2-ethylsulfanyl-5-(2-fluoroethoxy)phenyl]propanoic acid

C13H18FNO3S — CID 90345510

IUPAC2-amino-3-[2-ethylsulfanyl-5-(2-fluoroethoxy)phenyl]propanoic acid
SMILESCCSc1ccc(OCCF)cc1CC(N)C(=O)O
InChIInChI=1S/C13H18FNO3S/c1-2-19-12-4-3-10(18-6-5-14)7-9(12)8-11(15)13(16)17/h3-4,7,11H,2,5-6,8,15H2,1H3,(H,16,17)
InChIKeyWZPUVPHDLDVYRT-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.10
Rot. Bonds8

About 2-amino-3-[2-ethylsulfanyl-5-(2-fluoroethoxy)phenyl]propanoic acid

2-amino-3-[2-ethylsulfanyl-5-(2-fluoroethoxy)phenyl]propanoic acid (PubChem CID 90345510) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-amino-3-[2-ethylsulfanyl-5-(2-fluoroethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-ethylsulfanyl-5-(2-fluoroethoxy)phenyl]propanoic acid
PubChem CID90345510
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name2-amino-3-[2-ethylsulfanyl-5-(2-fluoroethoxy)phenyl]propanoic acid
SMILESCCSc1ccc(OCCF)cc1CC(N)C(=O)O
InChIInChI=1S/C13H18FNO3S/c1-2-19-12-4-3-10(18-6-5-14)7-9(12)8-11(15)13(16)17/h3-4,7,11H,2,5-6,8,15H2,1H3,(H,16,17)
InChIKeyWZPUVPHDLDVYRT-UHFFFAOYSA-N
XLogP2.10
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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-[2-ethylsulfanyl-5-(2-fluoroethoxy)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[2-ethylsulfanyl-5-(2-fluoroethoxy)phenyl]propanoic acid (CID 90345510) is 2-amino-3-[2-ethylsulfanyl-5-(2-fluoroethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[2-ethylsulfanyl-5-(2-fluoroethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[2-ethylsulfanyl-5-(2-fluoroethoxy)phenyl]propanoic acid is CCSc1ccc(OCCF)cc1CC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[2-ethylsulfanyl-5-(2-fluoroethoxy)phenyl]propanoic acid?
The InChIKey is WZPUVPHDLDVYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-2-19-12-4-3-10(18-6-5-14)7-9(12)8-11(15)13(16)17/h3-4,7,11H,2,5-6,8,15H2,1H3,(H,16,17).
What are the key properties of 2-amino-3-[2-ethylsulfanyl-5-(2-fluoroethoxy)phenyl]propanoic acid?
2-amino-3-[2-ethylsulfanyl-5-(2-fluoroethoxy)phenyl]propanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-ethylsulfanyl-5-(2-fluoroethoxy)phenyl]propanoic acid is sourced from PubChem (CID 90345510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).