3-[3-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid

C33H44N2O5S — CID 67058923

About 3-[3-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid

3-[3-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid (PubChem CID 67058923) has the molecular formula C33H44N2O5S and a molecular weight of 580.79 g/mol. Its IUPAC name is 3-[3-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
• PubChem CID: 67058923
• Molecular Formula: C33H44N2O5S
• Molecular Weight: 580.79 g/mol
• Exact Mass: 580.30
• IUPAC Name: 3-[3-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
• SMILES: CCc1cc(-c2cccc(CCC(=O)O)c2)ccc1S(=O)(=O)N(C)CC(O)CNC(C)(C)CCCc1ccccc1
• InChI: InChI=1S/C33H44N2O5S/c1-5-27-22-29(28-15-9-13-26(21-28)16-19-32(37)38)17-18-31(27)41(39,40)35(4)24-30(36)23-34-33(2,3)20-10-14-25-11-7-6-8-12-25/h6-9,11-13,15,17-18,21-22,30,34,36H,5,10,14,16,19-20,23-24H2,1-4H3,(H,37,38)
• InChIKey: ACQOLCWNZDZFAV-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.79
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid?

The IUPAC name of 3-[3-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid (CID 67058923) is 3-[3-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[3-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid?

The canonical SMILES for 3-[3-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid is CCc1cc(-c2cccc(CCC(=O)O)c2)ccc1S(=O)(=O)N(C)CC(O)CNC(C)(C)CCCc1ccccc1.

What is the InChIKey of 3-[3-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid?

The InChIKey is ACQOLCWNZDZFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O5S/c1-5-27-22-29(28-15-9-13-26(21-28)16-19-32(37)38)17-18-31(27)41(39,40)35(4)24-30(36)23-34-33(2,3)20-10-14-25-11-7-6-8-12-25/h6-9,11-13,15,17-18,21-22,30,34,36H,5,10,14,16,19-20,23-24H2,1-4H3,(H,37,38).

What are the key properties of 3-[3-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid?

3-[3-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid has a molecular weight of 580.79 g/mol, XLogP of 5.31, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 67058923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).