(2R)-3-methyl-2-[[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid

C25H24F3NO5S — CID 56928417

IUPAC(2R)-3-methyl-2-[[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)cc1)C(=O)O
InChIInChI=1S/C25H24F3NO5S/c1-16(2)23(24(30)31)29-35(32,33)22-12-8-19(9-13-22)18-6-10-21(11-7-18)34-15-17-4-3-5-20(14-17)25(26,27)28/h3-14,16,23,29H,15H2,1-2H3,(H,30,31)/t23-/m1/s1
InChIKeyODOUKZOJMQSYME-HSZRJFAPSA-N
MW507.53 g/mol
LogP5.34
Rot. Bonds9

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

(2R)-3-methyl-2-[[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 56928417) has the molecular formula C25H24F3NO5S and a molecular weight of 507.53 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID56928417
Molecular FormulaC25H24F3NO5S
Molecular Weight507.53 g/mol
Exact Mass507.13
IUPAC Name(2R)-3-methyl-2-[[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)cc1)C(=O)O
InChIInChI=1S/C25H24F3NO5S/c1-16(2)23(24(30)31)29-35(32,33)22-12-8-19(9-13-22)18-6-10-21(11-7-18)34-15-17-4-3-5-20(14-17)25(26,27)28/h3-14,16,23,29H,15H2,1-2H3,(H,30,31)/t23-/m1/s1
InChIKeyODOUKZOJMQSYME-HSZRJFAPSA-N
XLogP5.34
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.53
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid (CID 56928417) is (2R)-3-methyl-2-[[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)cc1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is ODOUKZOJMQSYME-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H24F3NO5S/c1-16(2)23(24(30)31)29-35(32,33)22-12-8-19(9-13-22)18-6-10-21(11-7-18)34-15-17-4-3-5-20(14-17)25(26,27)28/h3-14,16,23,29H,15H2,1-2H3,(H,30,31)/t23-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 507.53 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 56928417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).