3-[3-[2-(2,2-dimethylpropylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid

C22H30N2O4S — CID 10669723

IUPAC3-[3-[2-(2,2-dimethylpropylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESCC(C)(C)CS(=O)(=O)NCCc1cc(CCC(=O)O)cc(Cc2cccnc2)c1
InChIInChI=1S/C22H30N2O4S/c1-22(2,3)16-29(27,28)24-10-8-18-11-17(6-7-21(25)26)12-20(13-18)14-19-5-4-9-23-15-19/h4-5,9,11-13,15,24H,6-8,10,14,16H2,1-3H3,(H,25,26)
InChIKeyJABUGNFZMXGDBR-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.20
Rot. Bonds10

About 3-[3-[2-(2,2-dimethylpropylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid

3-[3-[2-(2,2-dimethylpropylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (PubChem CID 10669723) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is 3-[3-[2-(2,2-dimethylpropylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(2,2-dimethylpropylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
PubChem CID10669723
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name3-[3-[2-(2,2-dimethylpropylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESCC(C)(C)CS(=O)(=O)NCCc1cc(CCC(=O)O)cc(Cc2cccnc2)c1
InChIInChI=1S/C22H30N2O4S/c1-22(2,3)16-29(27,28)24-10-8-18-11-17(6-7-21(25)26)12-20(13-18)14-19-5-4-9-23-15-19/h4-5,9,11-13,15,24H,6-8,10,14,16H2,1-3H3,(H,25,26)
InChIKeyJABUGNFZMXGDBR-UHFFFAOYSA-N
XLogP3.20
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Cgs 22652
CID 131717
8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic Acid
CID 9803080
8-(4-Chloro-benzenesulfonylamino)-4-[3-(4-methyl-pyridin-3-yl)-propyl]-octanoic acid
CID 10027568
8-(4-Chloro-benzenesulfonylamino)-2,2-dimethyl-4-(3-pyridin-3-yl-propyl)-octanoic acid
CID 10050856
3-{3-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-5-pyridin-3-ylmethyl-phenyl}-propionic acid
CID 10321942
4-(3-Pyridin-3-yl-propyl)-8-(toluene-4-sulfonylamino)-octanoic acid
CID 10432964
3-{3-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-5-pyridin-4-ylmethyl-phenyl}-propionic acid
CID 19711412
3-Hexenoic acid, 6-(3-pyridinyl)-6-(4-(2-(((4-(trifluoromethyl)phenyl)sulfonyl)amino)ethyl)phenyl)-
CID 6449278
8-(4-Chloro-benzenesulfonylamino)-2-(5-pyridin-3-yl-pentyl)-octanoic acid
CID 9982645
8-[[4-(Trifluoromethyl)phenyl]sulfonylamino]-4-[3-(3-pyridinyl)propyl]octanoic acid
CID 10005641
8-(4-Chloro-benzenesulfonylamino)-7-pyridin-3-yl-octanoic acid
CID 10047212
8-(4-Chloro-benzenesulfonylamino)-4-(3-pyridin-3-yl-propyl)-octanoic acid
CID 10072583

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(2,2-dimethylpropylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-(2,2-dimethylpropylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (CID 10669723) is 3-[3-[2-(2,2-dimethylpropylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(2,2-dimethylpropylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-(2,2-dimethylpropylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is CC(C)(C)CS(=O)(=O)NCCc1cc(CCC(=O)O)cc(Cc2cccnc2)c1.
What is the InChIKey of 3-[3-[2-(2,2-dimethylpropylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The InChIKey is JABUGNFZMXGDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-22(2,3)16-29(27,28)24-10-8-18-11-17(6-7-21(25)26)12-20(13-18)14-19-5-4-9-23-15-19/h4-5,9,11-13,15,24H,6-8,10,14,16H2,1-3H3,(H,25,26).
What are the key properties of 3-[3-[2-(2,2-dimethylpropylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
3-[3-[2-(2,2-dimethylpropylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid has a molecular weight of 418.56 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2,2-dimethylpropylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 10669723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).