3-[[2-methoxy-5-[3-[(pyridin-2-ylamino)methyl]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid

C28H27N3O5S — CID 22092801

About 3-[[2-methoxy-5-[3-[(pyridin-2-ylamino)methyl]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid

3-[[2-methoxy-5-[3-[(pyridin-2-ylamino)methyl]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 22092801) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is 3-[[2-methoxy-5-[3-[(pyridin-2-ylamino)methyl]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[2-methoxy-5-[3-[(pyridin-2-ylamino)methyl]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
• PubChem CID: 22092801
• Molecular Formula: C28H27N3O5S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.17
• IUPAC Name: 3-[[2-methoxy-5-[3-[(pyridin-2-ylamino)methyl]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
• SMILES: COc1ccc(-c2cccc(CNc3ccccn3)c2)cc1S(=O)(=O)NC(CC(=O)O)c1ccccc1
• InChI: InChI=1S/C28H27N3O5S/c1-36-25-14-13-23(22-11-7-8-20(16-22)19-30-27-12-5-6-15-29-27)17-26(25)37(34,35)31-24(18-28(32)33)21-9-3-2-4-10-21/h2-17,24,31H,18-19H2,1H3,(H,29,30)(H,32,33)
• InChIKey: PJBPTAMFALUFDF-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 117.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methoxy-5-[3-[(pyridin-2-ylamino)methyl]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?

The IUPAC name of 3-[[2-methoxy-5-[3-[(pyridin-2-ylamino)methyl]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid (CID 22092801) is 3-[[2-methoxy-5-[3-[(pyridin-2-ylamino)methyl]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid.

What is the SMILES notation for 3-[[2-methoxy-5-[3-[(pyridin-2-ylamino)methyl]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?

The canonical SMILES for 3-[[2-methoxy-5-[3-[(pyridin-2-ylamino)methyl]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid is COc1ccc(-c2cccc(CNc3ccccn3)c2)cc1S(=O)(=O)NC(CC(=O)O)c1ccccc1.

What is the InChIKey of 3-[[2-methoxy-5-[3-[(pyridin-2-ylamino)methyl]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?

The InChIKey is PJBPTAMFALUFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-36-25-14-13-23(22-11-7-8-20(16-22)19-30-27-12-5-6-15-29-27)17-26(25)37(34,35)31-24(18-28(32)33)21-9-3-2-4-10-21/h2-17,24,31H,18-19H2,1H3,(H,29,30)(H,32,33).

What are the key properties of 3-[[2-methoxy-5-[3-[(pyridin-2-ylamino)methyl]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?

3-[[2-methoxy-5-[3-[(pyridin-2-ylamino)methyl]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 517.61 g/mol, XLogP of 4.86, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-methoxy-5-[3-[(pyridin-2-ylamino)methyl]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 22092801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).