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

C15H20FNO5S — CID 122111693

IUPAC3-[[3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)C(C)CS(=O)(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H20FNO5S/c1-10(15(19)20)8-17(3)14(18)11(2)9-23(21,22)13-6-4-12(16)5-7-13/h4-7,10-11H,8-9H2,1-3H3,(H,19,20)
InChIKeyCXCVKIJCTRGJNN-UHFFFAOYSA-N
MW345.39 g/mol
LogP1.41
Rot. Bonds7

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

3-[[3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid (PubChem CID 122111693) has the molecular formula C15H20FNO5S and a molecular weight of 345.39 g/mol. Its IUPAC name is 3-[[3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid
PubChem CID122111693
Molecular FormulaC15H20FNO5S
Molecular Weight345.39 g/mol
Exact Mass345.10
IUPAC Name3-[[3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)C(C)CS(=O)(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H20FNO5S/c1-10(15(19)20)8-17(3)14(18)11(2)9-23(21,22)13-6-4-12(16)5-7-13/h4-7,10-11H,8-9H2,1-3H3,(H,19,20)
InChIKeyCXCVKIJCTRGJNN-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
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)sulfonyl-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid (CID 122111693) is 3-[[3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)C(C)CS(=O)(=O)c1ccc(F)cc1)C(=O)O.
What is the InChIKey of 3-[[3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is CXCVKIJCTRGJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO5S/c1-10(15(19)20)8-17(3)14(18)11(2)9-23(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)sulfonyl-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid?
3-[[3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 345.39 g/mol, XLogP of 1.41, 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)sulfonyl-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122111693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).