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

C28H37F3N2O5S — CID 59162746

IUPAC4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(CCCC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C28H37F3N2O5S/c1-27(2,16-20-11-21-8-4-5-9-22(21)12-20)32-17-24(34)18-33(3)39(37,38)25-14-19(7-6-10-26(35)36)13-23(15-25)28(29,30)31/h4-5,8-9,13-15,20,24,32,34H,6-7,10-12,16-18H2,1-3H3,(H,35,36)/t24-/m1/s1
InChIKeyJIWLBFSEXYHUFN-XMMPIXPASA-N
MW570.67 g/mol
LogP4.27
Rot. Bonds13

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

4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 59162746) has the molecular formula C28H37F3N2O5S and a molecular weight of 570.67 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-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid
PubChem CID59162746
Molecular FormulaC28H37F3N2O5S
Molecular Weight570.67 g/mol
Exact Mass570.24
IUPAC Name4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(CCCC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C28H37F3N2O5S/c1-27(2,16-20-11-21-8-4-5-9-22(21)12-20)32-17-24(34)18-33(3)39(37,38)25-14-19(7-6-10-26(35)36)13-23(15-25)28(29,30)31/h4-5,8-9,13-15,20,24,32,34H,6-7,10-12,16-18H2,1-3H3,(H,35,36)/t24-/m1/s1
InChIKeyJIWLBFSEXYHUFN-XMMPIXPASA-N
XLogP4.27
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid with MolForge

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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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]butanoic acid (CID 59162746) is 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]butanoic acid is CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(CCCC(=O)O)cc(C(F)(F)F)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-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is JIWLBFSEXYHUFN-XMMPIXPASA-N. The full InChI is InChI=1S/C28H37F3N2O5S/c1-27(2,16-20-11-21-8-4-5-9-22(21)12-20)32-17-24(34)18-33(3)39(37,38)25-14-19(7-6-10-26(35)36)13-23(15-25)28(29,30)31/h4-5,8-9,13-15,20,24,32,34H,6-7,10-12,16-18H2,1-3H3,(H,35,36)/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-(trifluoromethyl)phenyl]butanoic acid?
4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 570.67 g/mol, XLogP of 4.27, 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-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 59162746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).