2-amino-3-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)propanoic acid

C11H14FNO4S2 — CID 117492329

IUPAC2-amino-3-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)propanoic acid
SMILESCSc1c(F)cc(CC(N)C(=O)O)cc1S(C)(=O)=O
InChIInChI=1S/C11H14FNO4S2/c1-18-10-7(12)3-6(4-8(13)11(14)15)5-9(10)19(2,16)17/h3,5,8H,4,13H2,1-2H3,(H,14,15)
InChIKeyPQVYWFOMTBTYFE-UHFFFAOYSA-N
MW307.37 g/mol
LogP0.91
Rot. Bonds5

About 2-amino-3-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)propanoic acid

2-amino-3-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)propanoic acid (PubChem CID 117492329) has the molecular formula C11H14FNO4S2 and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-amino-3-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)propanoic acid
PubChem CID117492329
Molecular FormulaC11H14FNO4S2
Molecular Weight307.37 g/mol
Exact Mass307.03
IUPAC Name2-amino-3-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)propanoic acid
SMILESCSc1c(F)cc(CC(N)C(=O)O)cc1S(C)(=O)=O
InChIInChI=1S/C11H14FNO4S2/c1-18-10-7(12)3-6(4-8(13)11(14)15)5-9(10)19(2,16)17/h3,5,8H,4,13H2,1-2H3,(H,14,15)
InChIKeyPQVYWFOMTBTYFE-UHFFFAOYSA-N
XLogP0.91
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2S)-2-amino-2-carboxyethyl]-2,6-difluorophenyl](211At)astatine-211
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2-amino-3-(3,4-difluoro-5-phenylphenyl)propanoic acid
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2-amino-3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)propanoic acid
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3-(3,5-difluoro-4-methylsulfonylphenyl)-2-methylpropanoic acid
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(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
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2-amino-3-(2-methylsulfonylphenyl)propanoic acid
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CID 11053116

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)propanoic acid (CID 117492329) is 2-amino-3-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)propanoic acid is CSc1c(F)cc(CC(N)C(=O)O)cc1S(C)(=O)=O.
What is the InChIKey of 2-amino-3-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)propanoic acid?
The InChIKey is PQVYWFOMTBTYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO4S2/c1-18-10-7(12)3-6(4-8(13)11(14)15)5-9(10)19(2,16)17/h3,5,8H,4,13H2,1-2H3,(H,14,15).
What are the key properties of 2-amino-3-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)propanoic acid?
2-amino-3-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)propanoic acid has a molecular weight of 307.37 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 117492329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).