3-amino-2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)propanoic acid

C11H14FNO3S — CID 117401591

IUPAC3-amino-2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)propanoic acid
SMILESCOc1ccc(C(CN)C(=O)O)c(F)c1SC
InChIInChI=1S/C11H14FNO3S/c1-16-8-4-3-6(7(5-13)11(14)15)9(12)10(8)17-2/h3-4,7H,5,13H2,1-2H3,(H,14,15)
InChIKeyVTZOKKYECORZDC-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.68
Rot. Bonds5

About 3-amino-2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)propanoic acid

3-amino-2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)propanoic acid (PubChem CID 117401591) has the molecular formula C11H14FNO3S and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-amino-2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)propanoic acid
PubChem CID117401591
Molecular FormulaC11H14FNO3S
Molecular Weight259.30 g/mol
Exact Mass259.07
IUPAC Name3-amino-2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)propanoic acid
SMILESCOc1ccc(C(CN)C(=O)O)c(F)c1SC
InChIInChI=1S/C11H14FNO3S/c1-16-8-4-3-6(7(5-13)11(14)15)9(12)10(8)17-2/h3-4,7H,5,13H2,1-2H3,(H,14,15)
InChIKeyVTZOKKYECORZDC-UHFFFAOYSA-N
XLogP1.68
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)acetic acid
CID 117364578
2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)propan-1-amine
CID 117331001
2-amino-2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)ethanol
CID 117334317
2-amino-2-(2,4-dimethoxy-3-methylsulfanylphenyl)acetic acid
CID 117396441
3-amino-2-(3-bromo-4-methoxy-2-methylphenyl)propanoic acid
CID 84814181
3-amino-2-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid
CID 117385837
3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 82394258
3-amino-2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)propanoic acid
CID 117426862
3-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)butanal
CID 117357983
3-amino-2-[5-(2-fluoropropan-2-yl)-2-methoxyphenyl]propanoic acid
CID 117391026
3-amino-2-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 22339835
3-amino-2-(3-methoxy-2-methylphenyl)propanoic acid
CID 115005834

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)propanoic acid (CID 117401591) is 3-amino-2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)propanoic acid is COc1ccc(C(CN)C(=O)O)c(F)c1SC.
What is the InChIKey of 3-amino-2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)propanoic acid?
The InChIKey is VTZOKKYECORZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3S/c1-16-8-4-3-6(7(5-13)11(14)15)9(12)10(8)17-2/h3-4,7H,5,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)propanoic acid?
3-amino-2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)propanoic acid has a molecular weight of 259.30 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 117401591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).