3-[3-[[3-[[5-(5-fluorothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid

C24H32F4N2O5S2 — CID 67059435

IUPAC3-[3-[[3-[[5-(5-fluorothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid
SMILESCN(CC(O)CNC(C)(C)CCCc1ccc(F)s1)S(=O)(=O)c1cc(CCC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C24H32F4N2O5S2/c1-23(2,10-4-5-19-7-8-21(25)36-19)29-14-18(31)15-30(3)37(34,35)20-12-16(6-9-22(32)33)11-17(13-20)24(26,27)28/h7-8,11-13,18,29,31H,4-6,9-10,14-15H2,1-3H3,(H,32,33)
InChIKeyCPOFNTFPUCCIQD-UHFFFAOYSA-N
MW568.66 g/mol
LogP4.30
Rot. Bonds14

About 3-[3-[[3-[[5-(5-fluorothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid

3-[3-[[3-[[5-(5-fluorothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 67059435) has the molecular formula C24H32F4N2O5S2 and a molecular weight of 568.66 g/mol. Its IUPAC name is 3-[3-[[3-[[5-(5-fluorothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[3-[[5-(5-fluorothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid
PubChem CID67059435
Molecular FormulaC24H32F4N2O5S2
Molecular Weight568.66 g/mol
Exact Mass568.17
IUPAC Name3-[3-[[3-[[5-(5-fluorothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid
SMILESCN(CC(O)CNC(C)(C)CCCc1ccc(F)s1)S(=O)(=O)c1cc(CCC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C24H32F4N2O5S2/c1-23(2,10-4-5-19-7-8-21(25)36-19)29-14-18(31)15-30(3)37(34,35)20-12-16(6-9-22(32)33)11-17(13-20)24(26,27)28/h7-8,11-13,18,29,31H,4-6,9-10,14-15H2,1-3H3,(H,32,33)
InChIKeyCPOFNTFPUCCIQD-UHFFFAOYSA-N
XLogP4.30
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.66
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-[[5-(5-fluorothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-[[3-[[5-(5-fluorothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid (CID 67059435) is 3-[3-[[3-[[5-(5-fluorothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[3-[[5-(5-fluorothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[3-[[5-(5-fluorothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid is CN(CC(O)CNC(C)(C)CCCc1ccc(F)s1)S(=O)(=O)c1cc(CCC(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-[[3-[[5-(5-fluorothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is CPOFNTFPUCCIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F4N2O5S2/c1-23(2,10-4-5-19-7-8-21(25)36-19)29-14-18(31)15-30(3)37(34,35)20-12-16(6-9-22(32)33)11-17(13-20)24(26,27)28/h7-8,11-13,18,29,31H,4-6,9-10,14-15H2,1-3H3,(H,32,33).
What are the key properties of 3-[3-[[3-[[5-(5-fluorothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid?
3-[3-[[3-[[5-(5-fluorothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 568.66 g/mol, XLogP of 4.30, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-[[5-(5-fluorothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 67059435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).