4-[3-fluoro-5-[[3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid

C26H36F2N2O5S — CID 67059524

IUPAC4-[3-fluoro-5-[[3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid
SMILESCN(CC(O)CNC(C)(C)CCCc1ccccc1F)S(=O)(=O)c1cc(F)cc(CCCC(=O)O)c1
InChIInChI=1S/C26H36F2N2O5S/c1-26(2,13-7-10-20-9-4-5-11-24(20)28)29-17-22(31)18-30(3)36(34,35)23-15-19(14-21(27)16-23)8-6-12-25(32)33/h4-5,9,11,14-16,22,29,31H,6-8,10,12-13,17-18H2,1-3H3,(H,32,33)
InChIKeyBVZOBTFFTOUXEC-UHFFFAOYSA-N
MW526.65 g/mol
LogP3.74
Rot. Bonds15

About 4-[3-fluoro-5-[[3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid

4-[3-fluoro-5-[[3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid (PubChem CID 67059524) has the molecular formula C26H36F2N2O5S and a molecular weight of 526.65 g/mol. Its IUPAC name is 4-[3-fluoro-5-[[3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-fluoro-5-[[3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid
PubChem CID67059524
Molecular FormulaC26H36F2N2O5S
Molecular Weight526.65 g/mol
Exact Mass526.23
IUPAC Name4-[3-fluoro-5-[[3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid
SMILESCN(CC(O)CNC(C)(C)CCCc1ccccc1F)S(=O)(=O)c1cc(F)cc(CCCC(=O)O)c1
InChIInChI=1S/C26H36F2N2O5S/c1-26(2,13-7-10-20-9-4-5-11-24(20)28)29-17-22(31)18-30(3)36(34,35)23-15-19(14-21(27)16-23)8-6-12-25(32)33/h4-5,9,11,14-16,22,29,31H,6-8,10,12-13,17-18H2,1-3H3,(H,32,33)
InChIKeyBVZOBTFFTOUXEC-UHFFFAOYSA-N
XLogP3.74
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.65
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[3-fluoro-5-[[3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid with MolForge

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Related Compounds

4-[3-fluoro-5-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid
CID 59162107
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
3-[2-chloro-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]propanoic acid
CID 59162545
3-[3,5-difluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid
CID 59162565
3-[5-fluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid
CID 59162275
3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(4-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 67059112
3-[3-[[3-[[5-(5-fluorothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid
CID 67059435
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
3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(2-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 159581828
2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)anilino]acetic acid
CID 59162388
4-[3-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid
CID 67059311
2-[4-[3-[[(2R)-3-[[5-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;3-[3-[3-[[(2R)-3-[[5-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 159016918

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-[[3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid?
The IUPAC name of 4-[3-fluoro-5-[[3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid (CID 67059524) is 4-[3-fluoro-5-[[3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[3-fluoro-5-[[3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid?
The canonical SMILES for 4-[3-fluoro-5-[[3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid is CN(CC(O)CNC(C)(C)CCCc1ccccc1F)S(=O)(=O)c1cc(F)cc(CCCC(=O)O)c1.
What is the InChIKey of 4-[3-fluoro-5-[[3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid?
The InChIKey is BVZOBTFFTOUXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2N2O5S/c1-26(2,13-7-10-20-9-4-5-11-24(20)28)29-17-22(31)18-30(3)36(34,35)23-15-19(14-21(27)16-23)8-6-12-25(32)33/h4-5,9,11,14-16,22,29,31H,6-8,10,12-13,17-18H2,1-3H3,(H,32,33).
What are the key properties of 4-[3-fluoro-5-[[3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid?
4-[3-fluoro-5-[[3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid has a molecular weight of 526.65 g/mol, XLogP of 3.74, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-[[3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid is sourced from PubChem (CID 67059524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).