3-[[2-methoxy-5-[3-[(3-methyl-2-pyridinyl)amino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid

C28H27N3O5S — CID 22092804

About 3-[[2-methoxy-5-[3-[(3-methyl-2-pyridinyl)amino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid

3-[[2-methoxy-5-[3-[(3-methyl-2-pyridinyl)amino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 22092804) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is 3-[[2-methoxy-5-[3-[(3-methyl-2-pyridinyl)amino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[2-methoxy-5-[3-[(3-methyl-2-pyridinyl)amino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
• PubChem CID: 22092804
• Molecular Formula: C28H27N3O5S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.17
• IUPAC Name: 3-[[2-methoxy-5-[3-[(3-methyl-2-pyridinyl)amino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
• SMILES: COc1ccc(-c2cccc(Nc3ncccc3C)c2)cc1S(=O)(=O)NC(CC(=O)O)c1ccccc1
• InChI: InChI=1S/C28H27N3O5S/c1-19-8-7-15-29-28(19)30-23-12-6-11-21(16-23)22-13-14-25(36-2)26(17-22)37(34,35)31-24(18-27(32)33)20-9-4-3-5-10-20/h3-17,24,31H,18H2,1-2H3,(H,29,30)(H,32,33)
• InChIKey: XEIOXFNMYBUGQM-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 117.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[2-methoxy-5-[3-[(3-methyl-2-pyridinyl)amino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid (CID 22092804) is 3-[[2-methoxy-5-[3-[(3-methyl-2-pyridinyl)amino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid.

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

The canonical SMILES for 3-[[2-methoxy-5-[3-[(3-methyl-2-pyridinyl)amino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid is COc1ccc(-c2cccc(Nc3ncccc3C)c2)cc1S(=O)(=O)NC(CC(=O)O)c1ccccc1.

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

The InChIKey is XEIOXFNMYBUGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-19-8-7-15-29-28(19)30-23-12-6-11-21(16-23)22-13-14-25(36-2)26(17-22)37(34,35)31-24(18-27(32)33)20-9-4-3-5-10-20/h3-17,24,31H,18H2,1-2H3,(H,29,30)(H,32,33).

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

3-[[2-methoxy-5-[3-[(3-methyl-2-pyridinyl)amino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 517.61 g/mol, XLogP of 5.30, 10 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-[(3-methyl-2-pyridinyl)amino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 22092804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).