3-[3-[3-[[(2R)-3-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid

C31H40N2O5S — CID 59162632

About 3-[3-[3-[[(2R)-3-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid

3-[3-[3-[[(2R)-3-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid (PubChem CID 59162632) has the molecular formula C31H40N2O5S and a molecular weight of 552.74 g/mol. Its IUPAC name is 3-[3-[3-[[(2R)-3-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[3-[[(2R)-3-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
• PubChem CID: 59162632
• Molecular Formula: C31H40N2O5S
• Molecular Weight: 552.74 g/mol
• Exact Mass: 552.27
• IUPAC Name: 3-[3-[3-[[(2R)-3-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
• SMILES: CCc1ccc(CC(C)(C)NC[C@@H](O)CN(C)S(=O)(=O)c2cccc(-c3cccc(CCC(=O)O)c3)c2)cc1
• InChI: InChI=1S/C31H40N2O5S/c1-5-23-12-14-25(15-13-23)20-31(2,3)32-21-28(34)22-33(4)39(37,38)29-11-7-10-27(19-29)26-9-6-8-24(18-26)16-17-30(35)36/h6-15,18-19,28,32,34H,5,16-17,20-22H2,1-4H3,(H,35,36)/t28-/m1/s1
• InChIKey: NIYSMVXHHWUPAH-MUUNZHRXSA-N
• XLogP: 4.53
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.74
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[[(2R)-3-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid?

The IUPAC name of 3-[3-[3-[[(2R)-3-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid (CID 59162632) is 3-[3-[3-[[(2R)-3-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[3-[3-[[(2R)-3-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid?

The canonical SMILES for 3-[3-[3-[[(2R)-3-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid is CCc1ccc(CC(C)(C)NC[C@@H](O)CN(C)S(=O)(=O)c2cccc(-c3cccc(CCC(=O)O)c3)c2)cc1.

What is the InChIKey of 3-[3-[3-[[(2R)-3-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid?

The InChIKey is NIYSMVXHHWUPAH-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H40N2O5S/c1-5-23-12-14-25(15-13-23)20-31(2,3)32-21-28(34)22-33(4)39(37,38)29-11-7-10-27(19-29)26-9-6-8-24(18-26)16-17-30(35)36/h6-15,18-19,28,32,34H,5,16-17,20-22H2,1-4H3,(H,35,36)/t28-/m1/s1.

What are the key properties of 3-[3-[3-[[(2R)-3-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid?

3-[3-[3-[[(2R)-3-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid has a molecular weight of 552.74 g/mol, XLogP of 4.53, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[[(2R)-3-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 59162632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).