2-(aminomethyl)-2-(4-fluorophenyl)-5-methylsulfonylpentanoic acid

C13H18FNO4S — CID 106490929

IUPAC2-(aminomethyl)-2-(4-fluorophenyl)-5-methylsulfonylpentanoic acid
SMILESCS(=O)(=O)CCCC(CN)(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO4S/c1-20(18,19)8-2-7-13(9-15,12(16)17)10-3-5-11(14)6-4-10/h3-6H,2,7-9,15H2,1H3,(H,16,17)
InChIKeyUDDBLSGZCXAWJG-UHFFFAOYSA-N
MW303.35 g/mol
LogP0.93
Rot. Bonds7

About 2-(aminomethyl)-2-(4-fluorophenyl)-5-methylsulfonylpentanoic acid

2-(aminomethyl)-2-(4-fluorophenyl)-5-methylsulfonylpentanoic acid (PubChem CID 106490929) has the molecular formula C13H18FNO4S and a molecular weight of 303.35 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(4-fluorophenyl)-5-methylsulfonylpentanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-(4-fluorophenyl)-5-methylsulfonylpentanoic acid
PubChem CID106490929
Molecular FormulaC13H18FNO4S
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name2-(aminomethyl)-2-(4-fluorophenyl)-5-methylsulfonylpentanoic acid
SMILESCS(=O)(=O)CCCC(CN)(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO4S/c1-20(18,19)8-2-7-13(9-15,12(16)17)10-3-5-11(14)6-4-10/h3-6H,2,7-9,15H2,1H3,(H,16,17)
InChIKeyUDDBLSGZCXAWJG-UHFFFAOYSA-N
XLogP0.93
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-(4-fluorophenyl)-5-methylsulfonylpentanoic acid?
The IUPAC name of 2-(aminomethyl)-2-(4-fluorophenyl)-5-methylsulfonylpentanoic acid (CID 106490929) is 2-(aminomethyl)-2-(4-fluorophenyl)-5-methylsulfonylpentanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-(4-fluorophenyl)-5-methylsulfonylpentanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-(4-fluorophenyl)-5-methylsulfonylpentanoic acid is CS(=O)(=O)CCCC(CN)(C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-(aminomethyl)-2-(4-fluorophenyl)-5-methylsulfonylpentanoic acid?
The InChIKey is UDDBLSGZCXAWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-20(18,19)8-2-7-13(9-15,12(16)17)10-3-5-11(14)6-4-10/h3-6H,2,7-9,15H2,1H3,(H,16,17).
What are the key properties of 2-(aminomethyl)-2-(4-fluorophenyl)-5-methylsulfonylpentanoic acid?
2-(aminomethyl)-2-(4-fluorophenyl)-5-methylsulfonylpentanoic acid has a molecular weight of 303.35 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-(4-fluorophenyl)-5-methylsulfonylpentanoic acid is sourced from PubChem (CID 106490929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).