3-[3-(pyridin-3-ylmethyl)-5-[2-(pyrrolidin-1-ylsulfonylamino)ethyl]phenyl]propanoic acid

C21H27N3O4S — CID 10502084

IUPAC3-[3-(pyridin-3-ylmethyl)-5-[2-(pyrrolidin-1-ylsulfonylamino)ethyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCNS(=O)(=O)N2CCCC2)cc(Cc2cccnc2)c1
InChIInChI=1S/C21H27N3O4S/c25-21(26)6-5-17-12-18(7-9-23-29(27,28)24-10-1-2-11-24)14-20(13-17)15-19-4-3-8-22-16-19/h3-4,8,12-14,16,23H,1-2,5-7,9-11,15H2,(H,25,26)
InChIKeyBSTJPYNZDQCBNL-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.16
Rot. Bonds10

About 3-[3-(pyridin-3-ylmethyl)-5-[2-(pyrrolidin-1-ylsulfonylamino)ethyl]phenyl]propanoic acid

3-[3-(pyridin-3-ylmethyl)-5-[2-(pyrrolidin-1-ylsulfonylamino)ethyl]phenyl]propanoic acid (PubChem CID 10502084) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 3-[3-(pyridin-3-ylmethyl)-5-[2-(pyrrolidin-1-ylsulfonylamino)ethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(pyridin-3-ylmethyl)-5-[2-(pyrrolidin-1-ylsulfonylamino)ethyl]phenyl]propanoic acid
PubChem CID10502084
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name3-[3-(pyridin-3-ylmethyl)-5-[2-(pyrrolidin-1-ylsulfonylamino)ethyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCNS(=O)(=O)N2CCCC2)cc(Cc2cccnc2)c1
InChIInChI=1S/C21H27N3O4S/c25-21(26)6-5-17-12-18(7-9-23-29(27,28)24-10-1-2-11-24)14-20(13-17)15-19-4-3-8-22-16-19/h3-4,8,12-14,16,23H,1-2,5-7,9-11,15H2,(H,25,26)
InChIKeyBSTJPYNZDQCBNL-UHFFFAOYSA-N
XLogP2.16
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(pyridin-3-ylmethyl)-5-[2-(pyrrolidin-1-ylsulfonylamino)ethyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-(pyridin-3-ylmethyl)-5-[2-(pyrrolidin-1-ylsulfonylamino)ethyl]phenyl]propanoic acid (CID 10502084) is 3-[3-(pyridin-3-ylmethyl)-5-[2-(pyrrolidin-1-ylsulfonylamino)ethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(pyridin-3-ylmethyl)-5-[2-(pyrrolidin-1-ylsulfonylamino)ethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-(pyridin-3-ylmethyl)-5-[2-(pyrrolidin-1-ylsulfonylamino)ethyl]phenyl]propanoic acid is O=C(O)CCc1cc(CCNS(=O)(=O)N2CCCC2)cc(Cc2cccnc2)c1.
What is the InChIKey of 3-[3-(pyridin-3-ylmethyl)-5-[2-(pyrrolidin-1-ylsulfonylamino)ethyl]phenyl]propanoic acid?
The InChIKey is BSTJPYNZDQCBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c25-21(26)6-5-17-12-18(7-9-23-29(27,28)24-10-1-2-11-24)14-20(13-17)15-19-4-3-8-22-16-19/h3-4,8,12-14,16,23H,1-2,5-7,9-11,15H2,(H,25,26).
What are the key properties of 3-[3-(pyridin-3-ylmethyl)-5-[2-(pyrrolidin-1-ylsulfonylamino)ethyl]phenyl]propanoic acid?
3-[3-(pyridin-3-ylmethyl)-5-[2-(pyrrolidin-1-ylsulfonylamino)ethyl]phenyl]propanoic acid has a molecular weight of 417.53 g/mol, XLogP of 2.16, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(pyridin-3-ylmethyl)-5-[2-(pyrrolidin-1-ylsulfonylamino)ethyl]phenyl]propanoic acid is sourced from PubChem (CID 10502084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).