2-amino-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid

C10H11F2NO2S — CID 117370022

IUPAC2-amino-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid
SMILESCSc1cc(F)c(CC(N)C(=O)O)cc1F
InChIInChI=1S/C10H11F2NO2S/c1-16-9-4-6(11)5(2-7(9)12)3-8(13)10(14)15/h2,4,8H,3,13H2,1H3,(H,14,15)
InChIKeyROIVPOVKLUCBFI-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.64
Rot. Bonds4

About 2-amino-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid

2-amino-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid (PubChem CID 117370022) has the molecular formula C10H11F2NO2S and a molecular weight of 247.27 g/mol. Its IUPAC name is 2-amino-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid
PubChem CID117370022
Molecular FormulaC10H11F2NO2S
Molecular Weight247.27 g/mol
Exact Mass247.05
IUPAC Name2-amino-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid
SMILESCSc1cc(F)c(CC(N)C(=O)O)cc1F
InChIInChI=1S/C10H11F2NO2S/c1-16-9-4-6(11)5(2-7(9)12)3-8(13)10(14)15/h2,4,8H,3,13H2,1H3,(H,14,15)
InChIKeyROIVPOVKLUCBFI-UHFFFAOYSA-N
XLogP1.64
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(2,4-difluoro-5-propan-2-ylphenyl)propanoic acid
CID 117359429
(2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid;hydrate
CID 66764594
2-amino-3-(5-fluoro-2,4-dimethylphenyl)propanoic acid
CID 84781647
2-amino-3-(3,5-difluoro-2,4-dimethylphenyl)propanoic acid
CID 84792629
2-amino-3-(2,5-difluoro-4-hydroxyphenyl)propanoic acid;sulfurofluoridic acid
CID 175511239
2-amino-3-[2-fluoro-4-methoxy-5-(methoxymethyl)phenyl]propanoic acid
CID 117395987
2-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 14211589
(2S)-2-amino-3-(2-fluoro-5-iodophenyl)propanoic acid
CID 130612428
2-amino-3-(2,5-difluoro-4-pyridinyl)propanoic acid
CID 84670465
2-amino-3-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 117322838
2-amino-3-(2-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid
CID 117390645
2-amino-3-(4-fluoro-5-hydroxy-2-methoxyphenyl)propanoic acid
CID 117329895

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid (CID 117370022) is 2-amino-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid is CSc1cc(F)c(CC(N)C(=O)O)cc1F.
What is the InChIKey of 2-amino-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid?
The InChIKey is ROIVPOVKLUCBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO2S/c1-16-9-4-6(11)5(2-7(9)12)3-8(13)10(14)15/h2,4,8H,3,13H2,1H3,(H,14,15).
What are the key properties of 2-amino-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid?
2-amino-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid has a molecular weight of 247.27 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 117370022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).