3-[3-[[(4-tert-butylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoic acid

C26H30N2O4S — CID 18376196

IUPAC3-[3-[[(4-tert-butylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(=O)(=O)c2ccccn2)cc1
InChIInChI=1S/C26H30N2O4S/c1-26(2,3)23-13-10-21(11-14-23)18-28(33(31,32)24-9-4-5-16-27-24)19-22-8-6-7-20(17-22)12-15-25(29)30/h4-11,13-14,16-17H,12,15,18-19H2,1-3H3,(H,29,30)
InChIKeySBKAQMPPKOPHSX-UHFFFAOYSA-N
MW466.60 g/mol
LogP4.79
Rot. Bonds9

About 3-[3-[[(4-tert-butylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoic acid

3-[3-[[(4-tert-butylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoic acid (PubChem CID 18376196) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is 3-[3-[[(4-tert-butylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[(4-tert-butylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoic acid
PubChem CID18376196
Molecular FormulaC26H30N2O4S
Molecular Weight466.60 g/mol
Exact Mass466.19
IUPAC Name3-[3-[[(4-tert-butylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(=O)(=O)c2ccccn2)cc1
InChIInChI=1S/C26H30N2O4S/c1-26(2,3)23-13-10-21(11-14-23)18-28(33(31,32)24-9-4-5-16-27-24)19-22-8-6-7-20(17-22)12-15-25(29)30/h4-11,13-14,16-17H,12,15,18-19H2,1-3H3,(H,29,30)
InChIKeySBKAQMPPKOPHSX-UHFFFAOYSA-N
XLogP4.79
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(4-tert-butylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[(4-tert-butylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoic acid (CID 18376196) is 3-[3-[[(4-tert-butylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[(4-tert-butylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[(4-tert-butylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoic acid is CC(C)(C)c1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(=O)(=O)c2ccccn2)cc1.
What is the InChIKey of 3-[3-[[(4-tert-butylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoic acid?
The InChIKey is SBKAQMPPKOPHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-26(2,3)23-13-10-21(11-14-23)18-28(33(31,32)24-9-4-5-16-27-24)19-22-8-6-7-20(17-22)12-15-25(29)30/h4-11,13-14,16-17H,12,15,18-19H2,1-3H3,(H,29,30).
What are the key properties of 3-[3-[[(4-tert-butylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoic acid?
3-[3-[[(4-tert-butylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoic acid has a molecular weight of 466.60 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(4-tert-butylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 18376196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).