3-[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 59162245

IUPAC3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c1
InChIInChI=1S/C28H37F3N2O5S/c1-18(9-26(35)36)22-12-23(28(29,30)31)14-25(13-22)39(37,38)33(4)17-24(34)16-32-27(2,3)15-19-10-20-7-5-6-8-21(20)11-19/h5-8,12-14,18-19,24,32,34H,9-11,15-17H2,1-4H3,(H,35,36)/t18?,24-/m1/s1
InChIKeyPJQQZCZRWBYFHI-VCUSLETLSA-N
MW570.67 g/mol
LogP4.44
Rot. Bonds12

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

3-[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 59162245) has the molecular formula C28H37F3N2O5S and a molecular weight of 570.67 g/mol. Its IUPAC name is 3-[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 Name3-[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 CID59162245
Molecular FormulaC28H37F3N2O5S
Molecular Weight570.67 g/mol
Exact Mass570.24
IUPAC Name3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c1
InChIInChI=1S/C28H37F3N2O5S/c1-18(9-26(35)36)22-12-23(28(29,30)31)14-25(13-22)39(37,38)33(4)17-24(34)16-32-27(2,3)15-19-10-20-7-5-6-8-21(20)11-19/h5-8,12-14,18-19,24,32,34H,9-11,15-17H2,1-4H3,(H,35,36)/t18?,24-/m1/s1
InChIKeyPJQQZCZRWBYFHI-VCUSLETLSA-N
XLogP4.44
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[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 3-[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 3-[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 59162245) is 3-[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 3-[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 3-[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 CC(CC(=O)O)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c1.
What is the InChIKey of 3-[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 PJQQZCZRWBYFHI-VCUSLETLSA-N. The full InChI is InChI=1S/C28H37F3N2O5S/c1-18(9-26(35)36)22-12-23(28(29,30)31)14-25(13-22)39(37,38)33(4)17-24(34)16-32-27(2,3)15-19-10-20-7-5-6-8-21(20)11-19/h5-8,12-14,18-19,24,32,34H,9-11,15-17H2,1-4H3,(H,35,36)/t18?,24-/m1/s1.
What are the key properties of 3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid?
3-[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 4.44, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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 59162245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).