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

C22H29N3O4S — CID 11796949

IUPAC3-[3-[2-(piperidin-1-ylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCNS(=O)(=O)N2CCCCC2)cc(Cc2cccnc2)c1
InChIInChI=1S/C22H29N3O4S/c26-22(27)7-6-18-13-19(15-21(14-18)16-20-5-4-9-23-17-20)8-10-24-30(28,29)25-11-2-1-3-12-25/h4-5,9,13-15,17,24H,1-3,6-8,10-12,16H2,(H,26,27)
InChIKeyYFYJSJBIRHAOGC-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.55
Rot. Bonds10

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

3-[3-[2-(piperidin-1-ylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (PubChem CID 11796949) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 3-[3-[2-(piperidin-1-ylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(piperidin-1-ylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
PubChem CID11796949
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name3-[3-[2-(piperidin-1-ylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCNS(=O)(=O)N2CCCCC2)cc(Cc2cccnc2)c1
InChIInChI=1S/C22H29N3O4S/c26-22(27)7-6-18-13-19(15-21(14-18)16-20-5-4-9-23-17-20)8-10-24-30(28,29)25-11-2-1-3-12-25/h4-5,9,13-15,17,24H,1-3,6-8,10-12,16H2,(H,26,27)
InChIKeyYFYJSJBIRHAOGC-UHFFFAOYSA-N
XLogP2.55
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Isbogrel
CID 5284442
8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic Acid
CID 9803080
3-Pyridinebutanoic acid
CID 114
(Z)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
CID 6537201
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
2-[[4-(Aminomethyl)phenyl]methyl]-3-[(1-amino-3-pyridin-3-ylpropyl)-hydroxyphosphoryl]propanoic acid
CID 101882336
4-{[(Pyridin-4-ylmethyl)amino]methyl}cyclohexanecarboxylic acid
CID 5210552
8-[[4-(Trifluoromethyl)phenyl]sulfonylamino]-4-[3-(3-pyridinyl)propyl]octanoic acid
CID 10005641
8-(4-Methanesulfonyl-benzenesulfonylamino)-4-(3-pyridin-3-yl-propyl)-octanoic acid
CID 10391135
3-[3-(2-Benzoylamino-ethyl)-5-pyridin-3-ylmethyl-phenyl]-propionic acid
CID 10500482

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(piperidin-1-ylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-(piperidin-1-ylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (CID 11796949) is 3-[3-[2-(piperidin-1-ylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(piperidin-1-ylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-(piperidin-1-ylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is O=C(O)CCc1cc(CCNS(=O)(=O)N2CCCCC2)cc(Cc2cccnc2)c1.
What is the InChIKey of 3-[3-[2-(piperidin-1-ylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The InChIKey is YFYJSJBIRHAOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c26-22(27)7-6-18-13-19(15-21(14-18)16-20-5-4-9-23-17-20)8-10-24-30(28,29)25-11-2-1-3-12-25/h4-5,9,13-15,17,24H,1-3,6-8,10-12,16H2,(H,26,27).
What are the key properties of 3-[3-[2-(piperidin-1-ylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
3-[3-[2-(piperidin-1-ylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid has a molecular weight of 431.56 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(piperidin-1-ylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 11796949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).