(2R)-3-methyl-2-[[4-[4-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]phenyl]sulfonylamino]butanoic acid

C26H26F3NO5S — CID 57395492

IUPAC(2R)-3-methyl-2-[[4-[4-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(Oc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H26F3NO5S/c1-16(2)24(25(31)32)30-36(33,34)23-13-9-19(10-14-23)18-7-11-22(12-8-18)35-17(3)20-5-4-6-21(15-20)26(27,28)29/h4-17,24,30H,1-3H3,(H,31,32)/t17?,24-/m1/s1
InChIKeyHDZRQSNVDCCUNF-FZYLFJGDSA-N
MW521.56 g/mol
LogP5.90
Rot. Bonds9

About (2R)-3-methyl-2-[[4-[4-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]phenyl]sulfonylamino]butanoic acid

(2R)-3-methyl-2-[[4-[4-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 57395492) has the molecular formula C26H26F3NO5S and a molecular weight of 521.56 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-[4-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-[4-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID57395492
Molecular FormulaC26H26F3NO5S
Molecular Weight521.56 g/mol
Exact Mass521.15
IUPAC Name(2R)-3-methyl-2-[[4-[4-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(Oc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H26F3NO5S/c1-16(2)24(25(31)32)30-36(33,34)23-13-9-19(10-14-23)18-7-11-22(12-8-18)35-17(3)20-5-4-6-21(15-20)26(27,28)29/h4-17,24,30H,1-3H3,(H,31,32)/t17?,24-/m1/s1
InChIKeyHDZRQSNVDCCUNF-FZYLFJGDSA-N
XLogP5.90
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.56
LogP ≤ 55.90
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-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-[4-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]phenyl]sulfonylamino]butanoic acid (CID 57395492) is (2R)-3-methyl-2-[[4-[4-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-[4-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-[4-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]phenyl]sulfonylamino]butanoic acid is CC(Oc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2R)-3-methyl-2-[[4-[4-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is HDZRQSNVDCCUNF-FZYLFJGDSA-N. The full InChI is InChI=1S/C26H26F3NO5S/c1-16(2)24(25(31)32)30-36(33,34)23-13-9-19(10-14-23)18-7-11-22(12-8-18)35-17(3)20-5-4-6-21(15-20)26(27,28)29/h4-17,24,30H,1-3H3,(H,31,32)/t17?,24-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[4-[4-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]phenyl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[4-[4-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 521.56 g/mol, XLogP of 5.90, 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-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 57395492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).