3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]-2-methylpropanoic acid

C15H20FNO5S — CID 122111770

IUPAC3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)CC(C)S(=O)(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H20FNO5S/c1-10(15(19)20)9-17(3)14(18)8-11(2)23(21,22)13-6-4-12(16)5-7-13/h4-7,10-11H,8-9H2,1-3H3,(H,19,20)
InChIKeyZNSRUYAEOAZHAX-UHFFFAOYSA-N
MW345.39 g/mol
LogP1.56
Rot. Bonds7

About 3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]-2-methylpropanoic acid

3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122111770) has the molecular formula C15H20FNO5S and a molecular weight of 345.39 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]-2-methylpropanoic acid
PubChem CID122111770
Molecular FormulaC15H20FNO5S
Molecular Weight345.39 g/mol
Exact Mass345.10
IUPAC Name3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)CC(C)S(=O)(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H20FNO5S/c1-10(15(19)20)9-17(3)14(18)8-11(2)23(21,22)13-6-4-12(16)5-7-13/h4-7,10-11H,8-9H2,1-3H3,(H,19,20)
InChIKeyZNSRUYAEOAZHAX-UHFFFAOYSA-N
XLogP1.56
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]-2-methylpropanoic acid (CID 122111770) is 3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)CC(C)S(=O)(=O)c1ccc(F)cc1)C(=O)O.
What is the InChIKey of 3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is ZNSRUYAEOAZHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO5S/c1-10(15(19)20)9-17(3)14(18)8-11(2)23(21,22)13-6-4-12(16)5-7-13/h4-7,10-11H,8-9H2,1-3H3,(H,19,20).
What are the key properties of 3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]-2-methylpropanoic acid?
3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 345.39 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122111770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).