3-[5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-fluorophenyl]propanoic acid

C32H39FN2O5S — CID 59162069

About 3-[5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-fluorophenyl]propanoic acid

3-[5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-fluorophenyl]propanoic acid (PubChem CID 59162069) has the molecular formula C32H39FN2O5S and a molecular weight of 582.74 g/mol. Its IUPAC name is 3-[5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-fluorophenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-fluorophenyl]propanoic acid
• PubChem CID: 59162069
• Molecular Formula: C32H39FN2O5S
• Molecular Weight: 582.74 g/mol
• Exact Mass: 582.26
• IUPAC Name: 3-[5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-fluorophenyl]propanoic acid
• SMILES: CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cccc(-c2ccc(F)c(CCC(=O)O)c2)c1
• InChI: InChI=1S/C32H39FN2O5S/c1-32(2,19-22-15-23-7-4-5-8-24(23)16-22)34-20-28(36)21-35(3)41(39,40)29-10-6-9-25(18-29)26-11-13-30(33)27(17-26)12-14-31(37)38/h4-11,13,17-18,22,28,34,36H,12,14-16,19-21H2,1-3H3,(H,37,38)/t28-/m1/s1
• InChIKey: FQWHBXXUOIQVEJ-MUUNZHRXSA-N
• XLogP: 4.66
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.74
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-fluorophenyl]propanoic acid?

The IUPAC name of 3-[5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-fluorophenyl]propanoic acid (CID 59162069) is 3-[5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-fluorophenyl]propanoic acid.

What is the SMILES notation for 3-[5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-fluorophenyl]propanoic acid?

The canonical SMILES for 3-[5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-fluorophenyl]propanoic acid is CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cccc(-c2ccc(F)c(CCC(=O)O)c2)c1.

What is the InChIKey of 3-[5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-fluorophenyl]propanoic acid?

The InChIKey is FQWHBXXUOIQVEJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H39FN2O5S/c1-32(2,19-22-15-23-7-4-5-8-24(23)16-22)34-20-28(36)21-35(3)41(39,40)29-10-6-9-25(18-29)26-11-13-30(33)27(17-26)12-14-31(37)38/h4-11,13,17-18,22,28,34,36H,12,14-16,19-21H2,1-3H3,(H,37,38)/t28-/m1/s1.

What are the key properties of 3-[5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-fluorophenyl]propanoic acid?

3-[5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-fluorophenyl]propanoic acid has a molecular weight of 582.74 g/mol, XLogP of 4.66, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 59162069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).