3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid

C26H35F3N2O5S — CID 44594886

IUPAC3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccccc1)S(=O)(=O)c1cc(CCC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C26H35F3N2O5S/c1-25(2,13-7-10-19-8-5-4-6-9-19)30-17-22(32)18-31(3)37(35,36)23-15-20(11-12-24(33)34)14-21(16-23)26(27,28)29/h4-6,8-9,14-16,22,30,32H,7,10-13,17-18H2,1-3H3,(H,33,34)/t22-/m1/s1
InChIKeyPWFCXYNJKFYUSM-JOCHJYFZSA-N
MW544.64 g/mol
LogP4.10
Rot. Bonds14

About 3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid

3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 44594886) has the molecular formula C26H35F3N2O5S and a molecular weight of 544.64 g/mol. Its IUPAC name is 3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid
PubChem CID44594886
Molecular FormulaC26H35F3N2O5S
Molecular Weight544.64 g/mol
Exact Mass544.22
IUPAC Name3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccccc1)S(=O)(=O)c1cc(CCC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C26H35F3N2O5S/c1-25(2,13-7-10-19-8-5-4-6-9-19)30-17-22(32)18-31(3)37(35,36)23-15-20(11-12-24(33)34)14-21(16-23)26(27,28)29/h4-6,8-9,14-16,22,30,32H,7,10-13,17-18H2,1-3H3,(H,33,34)/t22-/m1/s1
InChIKeyPWFCXYNJKFYUSM-JOCHJYFZSA-N
XLogP4.10
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid (CID 44594886) is 3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid is CN(C[C@H](O)CNC(C)(C)CCCc1ccccc1)S(=O)(=O)c1cc(CCC(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is PWFCXYNJKFYUSM-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H35F3N2O5S/c1-25(2,13-7-10-19-8-5-4-6-9-19)30-17-22(32)18-31(3)37(35,36)23-15-20(11-12-24(33)34)14-21(16-23)26(27,28)29/h4-6,8-9,14-16,22,30,32H,7,10-13,17-18H2,1-3H3,(H,33,34)/t22-/m1/s1.
What are the key properties of 3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid?
3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 544.64 g/mol, XLogP of 4.10, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 44594886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).