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

C25H24F3NO5S — CID 57392045

IUPAC(2R)-3-methyl-2-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C25H24F3NO5S/c1-16(2)23(24(30)31)29-35(32,33)22-13-7-19(8-14-22)18-5-11-21(12-6-18)34-15-17-3-9-20(10-4-17)25(26,27)28/h3-14,16,23,29H,15H2,1-2H3,(H,30,31)/t23-/m1/s1
InChIKeyQEVUKTOHTYCKMA-HSZRJFAPSA-N
MW507.53 g/mol
LogP5.34
Rot. Bonds9

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

(2R)-3-methyl-2-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 57392045) has the molecular formula C25H24F3NO5S and a molecular weight of 507.53 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID57392045
Molecular FormulaC25H24F3NO5S
Molecular Weight507.53 g/mol
Exact Mass507.13
IUPAC Name(2R)-3-methyl-2-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C25H24F3NO5S/c1-16(2)23(24(30)31)29-35(32,33)22-13-7-19(8-14-22)18-5-11-21(12-6-18)34-15-17-3-9-20(10-4-17)25(26,27)28/h3-14,16,23,29H,15H2,1-2H3,(H,30,31)/t23-/m1/s1
InChIKeyQEVUKTOHTYCKMA-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-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid (CID 57392045) is (2R)-3-methyl-2-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)cc1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is QEVUKTOHTYCKMA-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H24F3NO5S/c1-16(2)23(24(30)31)29-35(32,33)22-13-7-19(8-14-22)18-5-11-21(12-6-18)34-15-17-3-9-20(10-4-17)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-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[4-[4-[[4-(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-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 57392045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).