3-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-fluorophenyl]propanoic acid

C25H33F3N2O5S — CID 59162155

IUPAC3-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-fluorophenyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1c(F)cccc1F)S(=O)(=O)c1cc(F)cc(CCC(=O)O)c1
InChIInChI=1S/C25H33F3N2O5S/c1-25(2,11-5-6-21-22(27)7-4-8-23(21)28)29-15-19(31)16-30(3)36(34,35)20-13-17(9-10-24(32)33)12-18(26)14-20/h4,7-8,12-14,19,29,31H,5-6,9-11,15-16H2,1-3H3,(H,32,33)/t19-/m1/s1
InChIKeyQQTLJXLHFUBEJY-LJQANCHMSA-N
MW530.61 g/mol
LogP3.49
Rot. Bonds14

About 3-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-fluorophenyl]propanoic acid

3-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-fluorophenyl]propanoic acid (PubChem CID 59162155) has the molecular formula C25H33F3N2O5S and a molecular weight of 530.61 g/mol. Its IUPAC name is 3-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-fluorophenyl]propanoic acid
PubChem CID59162155
Molecular FormulaC25H33F3N2O5S
Molecular Weight530.61 g/mol
Exact Mass530.21
IUPAC Name3-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-fluorophenyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1c(F)cccc1F)S(=O)(=O)c1cc(F)cc(CCC(=O)O)c1
InChIInChI=1S/C25H33F3N2O5S/c1-25(2,11-5-6-21-22(27)7-4-8-23(21)28)29-15-19(31)16-30(3)36(34,35)20-13-17(9-10-24(32)33)12-18(26)14-20/h4,7-8,12-14,19,29,31H,5-6,9-11,15-16H2,1-3H3,(H,32,33)/t19-/m1/s1
InChIKeyQQTLJXLHFUBEJY-LJQANCHMSA-N
XLogP3.49
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-fluorophenyl]propanoic acid?
The IUPAC name of 3-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-fluorophenyl]propanoic acid (CID 59162155) is 3-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-fluorophenyl]propanoic acid is CN(C[C@H](O)CNC(C)(C)CCCc1c(F)cccc1F)S(=O)(=O)c1cc(F)cc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-fluorophenyl]propanoic acid?
The InChIKey is QQTLJXLHFUBEJY-LJQANCHMSA-N. The full InChI is InChI=1S/C25H33F3N2O5S/c1-25(2,11-5-6-21-22(27)7-4-8-23(21)28)29-15-19(31)16-30(3)36(34,35)20-13-17(9-10-24(32)33)12-18(26)14-20/h4,7-8,12-14,19,29,31H,5-6,9-11,15-16H2,1-3H3,(H,32,33)/t19-/m1/s1.
What are the key properties of 3-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-fluorophenyl]propanoic acid?
3-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-fluorophenyl]propanoic acid has a molecular weight of 530.61 g/mol, XLogP of 3.49, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-fluorophenyl]propanoic acid is sourced from PubChem (CID 59162155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).