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

C10H12FNO5S — CID 117443870

IUPAC3-amino-3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1cc(O)c(C(N)CC(=O)O)cc1F
InChIInChI=1S/C10H12FNO5S/c1-18(16,17)9-4-8(13)5(2-6(9)11)7(12)3-10(14)15/h2,4,7,13H,3,12H2,1H3,(H,14,15)
InChIKeyBBUAKVAXELDBFF-UHFFFAOYSA-N
MW277.27 g/mol
LogP0.41
Rot. Bonds4

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

3-amino-3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid (PubChem CID 117443870) has the molecular formula C10H12FNO5S and a molecular weight of 277.27 g/mol. Its IUPAC name is 3-amino-3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid
PubChem CID117443870
Molecular FormulaC10H12FNO5S
Molecular Weight277.27 g/mol
Exact Mass277.04
IUPAC Name3-amino-3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1cc(O)c(C(N)CC(=O)O)cc1F
InChIInChI=1S/C10H12FNO5S/c1-18(16,17)9-4-8(13)5(2-6(9)11)7(12)3-10(14)15/h2,4,7,13H,3,12H2,1H3,(H,14,15)
InChIKeyBBUAKVAXELDBFF-UHFFFAOYSA-N
XLogP0.41
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-(4,5-dimethyl-2-methylsulfonylphenyl)propanoic acid
CID 117431226
3-amino-3-(5-fluoro-4-hydroxy-2-methylphenyl)propanoic acid
CID 84782589
3-amino-3-(5-ethyl-2,4-dihydroxyphenyl)propanoic acid
CID 84790025
(3S)-3-amino-3-(5-fluoro-2-hydroxyphenyl)propanoic acid;hydrochloride
CID 162344213
4-amino-4-(5-fluoro-2-hydroxy-4-methylphenyl)butanoic acid
CID 84691030
3-amino-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid
CID 117396464
3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid
CID 117449258
(3R)-3-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 55270420
4-fluoro-2-(2-hydroxyethyl)-5-methylsulfonylphenol
CID 117340042
(3R)-3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid
CID 131501143
3-amino-3-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 84703787
3-amino-3-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid
CID 117488381

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid (CID 117443870) is 3-amino-3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)c1cc(O)c(C(N)CC(=O)O)cc1F.
What is the InChIKey of 3-amino-3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid?
The InChIKey is BBUAKVAXELDBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO5S/c1-18(16,17)9-4-8(13)5(2-6(9)11)7(12)3-10(14)15/h2,4,7,13H,3,12H2,1H3,(H,14,15).
What are the key properties of 3-amino-3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid?
3-amino-3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid has a molecular weight of 277.27 g/mol, XLogP of 0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 117443870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).