4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid

C26H36F3N3O5S — CID 59162641

IUPAC4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccccn1)S(=O)(=O)c1cc(CCCC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C26H36F3N3O5S/c1-25(2,12-7-10-21-9-4-5-13-30-21)31-17-22(33)18-32(3)38(36,37)23-15-19(8-6-11-24(34)35)14-20(16-23)26(27,28)29/h4-5,9,13-16,22,31,33H,6-8,10-12,17-18H2,1-3H3,(H,34,35)/t22-/m1/s1
InChIKeyYSHSJAHCMUOKAX-JOCHJYFZSA-N
MW559.65 g/mol
LogP3.88
Rot. Bonds15

About 4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid

4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 59162641) has the molecular formula C26H36F3N3O5S and a molecular weight of 559.65 g/mol. Its IUPAC name is 4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid
PubChem CID59162641
Molecular FormulaC26H36F3N3O5S
Molecular Weight559.65 g/mol
Exact Mass559.23
IUPAC Name4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccccn1)S(=O)(=O)c1cc(CCCC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C26H36F3N3O5S/c1-25(2,12-7-10-21-9-4-5-13-30-21)31-17-22(33)18-32(3)38(36,37)23-15-19(8-6-11-24(34)35)14-20(16-23)26(27,28)29/h4-5,9,13-16,22,31,33H,6-8,10-12,17-18H2,1-3H3,(H,34,35)/t22-/m1/s1
InChIKeyYSHSJAHCMUOKAX-JOCHJYFZSA-N
XLogP3.88
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.65
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid (CID 59162641) is 4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid is CN(C[C@H](O)CNC(C)(C)CCCc1ccccn1)S(=O)(=O)c1cc(CCCC(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is YSHSJAHCMUOKAX-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H36F3N3O5S/c1-25(2,12-7-10-21-9-4-5-13-30-21)31-17-22(33)18-32(3)38(36,37)23-15-19(8-6-11-24(34)35)14-20(16-23)26(27,28)29/h4-5,9,13-16,22,31,33H,6-8,10-12,17-18H2,1-3H3,(H,34,35)/t22-/m1/s1.
What are the key properties of 4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid?
4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 559.65 g/mol, XLogP of 3.88, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 59162641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).