4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-fluorophenyl]butanoic acid

C27H37FN2O5S — CID 59162676

About 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-fluorophenyl]butanoic acid

4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-fluorophenyl]butanoic acid (PubChem CID 59162676) has the molecular formula C27H37FN2O5S and a molecular weight of 520.67 g/mol. Its IUPAC name is 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-fluorophenyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-fluorophenyl]butanoic acid
• PubChem CID: 59162676
• Molecular Formula: C27H37FN2O5S
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.24
• IUPAC Name: 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-fluorophenyl]butanoic acid
• SMILES: CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(F)cc(CCCC(=O)O)c1
• InChI: InChI=1S/C27H37FN2O5S/c1-27(2,16-20-11-21-8-4-5-9-22(21)12-20)29-17-24(31)18-30(3)36(34,35)25-14-19(13-23(28)15-25)7-6-10-26(32)33/h4-5,8-9,13-15,20,24,29,31H,6-7,10-12,16-18H2,1-3H3,(H,32,33)/t24-/m1/s1
• InChIKey: XRRQCJROXBONQX-XMMPIXPASA-N
• XLogP: 3.39
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-fluorophenyl]butanoic acid?

The IUPAC name of 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-fluorophenyl]butanoic acid (CID 59162676) is 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-fluorophenyl]butanoic acid.

What is the SMILES notation for 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-fluorophenyl]butanoic acid?

The canonical SMILES for 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-fluorophenyl]butanoic acid is CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(F)cc(CCCC(=O)O)c1.

What is the InChIKey of 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-fluorophenyl]butanoic acid?

The InChIKey is XRRQCJROXBONQX-XMMPIXPASA-N. The full InChI is InChI=1S/C27H37FN2O5S/c1-27(2,16-20-11-21-8-4-5-9-22(21)12-20)29-17-24(31)18-30(3)36(34,35)25-14-19(13-23(28)15-25)7-6-10-26(32)33/h4-5,8-9,13-15,20,24,29,31H,6-7,10-12,16-18H2,1-3H3,(H,32,33)/t24-/m1/s1.

What are the key properties of 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-fluorophenyl]butanoic acid?

4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-fluorophenyl]butanoic acid has a molecular weight of 520.67 g/mol, XLogP of 3.39, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-fluorophenyl]butanoic acid is sourced from PubChem (CID 59162676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).