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

C23H30N2O4S — CID 10765092

IUPAC3-[3-[2-(cyclohexylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCNS(=O)(=O)C2CCCCC2)cc(Cc2cccnc2)c1
InChIInChI=1S/C23H30N2O4S/c26-23(27)9-8-18-13-19(15-21(14-18)16-20-5-4-11-24-17-20)10-12-25-30(28,29)22-6-2-1-3-7-22/h4-5,11,13-15,17,22,25H,1-3,6-10,12,16H2,(H,26,27)
InChIKeyAEZWAALFFBECGR-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.48
Rot. Bonds10

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

3-[3-[2-(cyclohexylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (PubChem CID 10765092) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 3-[3-[2-(cyclohexylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(cyclohexylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
PubChem CID10765092
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name3-[3-[2-(cyclohexylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCNS(=O)(=O)C2CCCCC2)cc(Cc2cccnc2)c1
InChIInChI=1S/C23H30N2O4S/c26-23(27)9-8-18-13-19(15-21(14-18)16-20-5-4-11-24-17-20)10-12-25-30(28,29)22-6-2-1-3-7-22/h4-5,11,13-15,17,22,25H,1-3,6-10,12,16H2,(H,26,27)
InChIKeyAEZWAALFFBECGR-UHFFFAOYSA-N
XLogP3.48
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(cyclohexylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-(cyclohexylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (CID 10765092) is 3-[3-[2-(cyclohexylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(cyclohexylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-(cyclohexylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is O=C(O)CCc1cc(CCNS(=O)(=O)C2CCCCC2)cc(Cc2cccnc2)c1.
What is the InChIKey of 3-[3-[2-(cyclohexylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The InChIKey is AEZWAALFFBECGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c26-23(27)9-8-18-13-19(15-21(14-18)16-20-5-4-11-24-17-20)10-12-25-30(28,29)22-6-2-1-3-7-22/h4-5,11,13-15,17,22,25H,1-3,6-10,12,16H2,(H,26,27).
What are the key properties of 3-[3-[2-(cyclohexylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
3-[3-[2-(cyclohexylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid has a molecular weight of 430.57 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(cyclohexylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 10765092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).