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

C10H12FNO3S — CID 117364576

IUPAC2-amino-3-(2-fluoro-4-hydroxy-3-methylsulfanylphenyl)propanoic acid
SMILESCSc1c(O)ccc(CC(N)C(=O)O)c1F
InChIInChI=1S/C10H12FNO3S/c1-16-9-7(13)3-2-5(8(9)11)4-6(12)10(14)15/h2-3,6,13H,4,12H2,1H3,(H,14,15)
InChIKeyZUOADJZDVGSMIE-UHFFFAOYSA-N
MW245.27 g/mol
LogP1.21
Rot. Bonds4

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

2-amino-3-(2-fluoro-4-hydroxy-3-methylsulfanylphenyl)propanoic acid (PubChem CID 117364576) has the molecular formula C10H12FNO3S and a molecular weight of 245.27 g/mol. Its IUPAC name is 2-amino-3-(2-fluoro-4-hydroxy-3-methylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2-fluoro-4-hydroxy-3-methylsulfanylphenyl)propanoic acid
PubChem CID117364576
Molecular FormulaC10H12FNO3S
Molecular Weight245.27 g/mol
Exact Mass245.05
IUPAC Name2-amino-3-(2-fluoro-4-hydroxy-3-methylsulfanylphenyl)propanoic acid
SMILESCSc1c(O)ccc(CC(N)C(=O)O)c1F
InChIInChI=1S/C10H12FNO3S/c1-16-9-7(13)3-2-5(8(9)11)4-6(12)10(14)15/h2-3,6,13H,4,12H2,1H3,(H,14,15)
InChIKeyZUOADJZDVGSMIE-UHFFFAOYSA-N
XLogP1.21
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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2-amino-3-(4-chloro-2-hydroxyphenyl)propanoic acid
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2-amino-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid
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3-(4-acetamido-2-hydroxyphenyl)-2-aminopropanoic acid
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2-amino-3-(3-hydroxy-2-methylphenyl)propanoic acid
CID 55269104
3-(2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-fluoro-4-hydroxy-3-methylsulfanylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(2-fluoro-4-hydroxy-3-methylsulfanylphenyl)propanoic acid (CID 117364576) is 2-amino-3-(2-fluoro-4-hydroxy-3-methylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2-fluoro-4-hydroxy-3-methylsulfanylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(2-fluoro-4-hydroxy-3-methylsulfanylphenyl)propanoic acid is CSc1c(O)ccc(CC(N)C(=O)O)c1F.
What is the InChIKey of 2-amino-3-(2-fluoro-4-hydroxy-3-methylsulfanylphenyl)propanoic acid?
The InChIKey is ZUOADJZDVGSMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO3S/c1-16-9-7(13)3-2-5(8(9)11)4-6(12)10(14)15/h2-3,6,13H,4,12H2,1H3,(H,14,15).
What are the key properties of 2-amino-3-(2-fluoro-4-hydroxy-3-methylsulfanylphenyl)propanoic acid?
2-amino-3-(2-fluoro-4-hydroxy-3-methylsulfanylphenyl)propanoic acid has a molecular weight of 245.27 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-fluoro-4-hydroxy-3-methylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 117364576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).