(2R)-3-methyl-2-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid

C24H23F3N2O5S — CID 44574388

IUPAC(2R)-3-methyl-2-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc(C(F)(F)F)cn3)cc2)cc1)C(=O)O
InChIInChI=1S/C24H23F3N2O5S/c1-15(2)22(23(30)31)29-35(32,33)20-10-7-18(8-11-20)17-5-3-16(4-6-17)14-34-21-12-9-19(13-28-21)24(25,26)27/h3-13,15,22,29H,14H2,1-2H3,(H,30,31)/t22-/m1/s1
InChIKeyDLIDNAIAJWGAIF-JOCHJYFZSA-N
MW508.52 g/mol
LogP4.73
Rot. Bonds9

About (2R)-3-methyl-2-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid

(2R)-3-methyl-2-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 44574388) has the molecular formula C24H23F3N2O5S and a molecular weight of 508.52 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID44574388
Molecular FormulaC24H23F3N2O5S
Molecular Weight508.52 g/mol
Exact Mass508.13
IUPAC Name(2R)-3-methyl-2-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc(C(F)(F)F)cn3)cc2)cc1)C(=O)O
InChIInChI=1S/C24H23F3N2O5S/c1-15(2)22(23(30)31)29-35(32,33)20-10-7-18(8-11-20)17-5-3-16(4-6-17)14-34-21-12-9-19(13-28-21)24(25,26)27/h3-13,15,22,29H,14H2,1-2H3,(H,30,31)/t22-/m1/s1
InChIKeyDLIDNAIAJWGAIF-JOCHJYFZSA-N
XLogP4.73
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid (CID 44574388) is (2R)-3-methyl-2-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc(C(F)(F)F)cn3)cc2)cc1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is DLIDNAIAJWGAIF-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H23F3N2O5S/c1-15(2)22(23(30)31)29-35(32,33)20-10-7-18(8-11-20)17-5-3-16(4-6-17)14-34-21-12-9-19(13-28-21)24(25,26)27/h3-13,15,22,29H,14H2,1-2H3,(H,30,31)/t22-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 508.52 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 44574388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).