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

C32H42N2O5S — CID 67059112

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

3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(4-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid (PubChem CID 67059112) has the molecular formula C32H42N2O5S and a molecular weight of 566.76 g/mol. Its IUPAC name is 3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(4-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(4-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
• PubChem CID: 67059112
• Molecular Formula: C32H42N2O5S
• Molecular Weight: 566.76 g/mol
• Exact Mass: 566.28
• IUPAC Name: 3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(4-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
• SMILES: Cc1ccc(CCCC(C)(C)NCC(O)CN(C)S(=O)(=O)c2cccc(-c3cccc(CCC(=O)O)c3)c2)cc1
• InChI: InChI=1S/C32H42N2O5S/c1-24-13-15-25(16-14-24)9-7-19-32(2,3)33-22-29(35)23-34(4)40(38,39)30-12-6-11-28(21-30)27-10-5-8-26(20-27)17-18-31(36)37/h5-6,8,10-16,20-21,29,33,35H,7,9,17-19,22-23H2,1-4H3,(H,36,37)
• InChIKey: XSDPJVUDNDUERD-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.76
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(4-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid (CID 67059112) is 3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(4-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid.

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

The canonical SMILES for 3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(4-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid is Cc1ccc(CCCC(C)(C)NCC(O)CN(C)S(=O)(=O)c2cccc(-c3cccc(CCC(=O)O)c3)c2)cc1.

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

The InChIKey is XSDPJVUDNDUERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O5S/c1-24-13-15-25(16-14-24)9-7-19-32(2,3)33-22-29(35)23-34(4)40(38,39)30-12-6-11-28(21-30)27-10-5-8-26(20-27)17-18-31(36)37/h5-6,8,10-16,20-21,29,33,35H,7,9,17-19,22-23H2,1-4H3,(H,36,37).

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

3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(4-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid has a molecular weight of 566.76 g/mol, XLogP of 5.05, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(4-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 67059112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).