(2R)-2-(3,4-dimethylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid

C23H22O3S — CID 100549730

IUPAC(2R)-2-(3,4-dimethylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
SMILESCc1ccc(O[C@H](Cc2ccccc2Sc2ccccc2)C(=O)O)cc1C
InChIInChI=1S/C23H22O3S/c1-16-12-13-19(14-17(16)2)26-21(23(24)25)15-18-8-6-7-11-22(18)27-20-9-4-3-5-10-20/h3-14,21H,15H2,1-2H3,(H,24,25)/t21-/m1/s1
InChIKeyOYGXJNQGMISBRS-OAQYLSRUSA-N
MW378.49 g/mol
LogP5.53
Rot. Bonds7

About (2R)-2-(3,4-dimethylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid

(2R)-2-(3,4-dimethylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid (PubChem CID 100549730) has the molecular formula C23H22O3S and a molecular weight of 378.49 g/mol. Its IUPAC name is (2R)-2-(3,4-dimethylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(3,4-dimethylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
PubChem CID100549730
Molecular FormulaC23H22O3S
Molecular Weight378.49 g/mol
Exact Mass378.13
IUPAC Name(2R)-2-(3,4-dimethylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
SMILESCc1ccc(O[C@H](Cc2ccccc2Sc2ccccc2)C(=O)O)cc1C
InChIInChI=1S/C23H22O3S/c1-16-12-13-19(14-17(16)2)26-21(23(24)25)15-18-8-6-7-11-22(18)27-20-9-4-3-5-10-20/h3-14,21H,15H2,1-2H3,(H,24,25)/t21-/m1/s1
InChIKeyOYGXJNQGMISBRS-OAQYLSRUSA-N
XLogP5.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.49
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-methylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549442
(2S)-2-(4-methoxyphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549683
(2S)-2-(4-chlorophenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549506
(2R)-2-(3,4-dimethylphenoxy)-3-naphthalen-1-ylpropanoic acid
CID 100531748
2-(3,4-dimethylphenoxy)-3-naphthalen-1-ylpropanoic acid
CID 133150211
2-methoxy-3-(2-phenylsulfanylphenyl)propanoic acid
CID 133239287
(2S)-3-(2-phenylsulfanylphenyl)-2-propan-2-yloxypropanoic acid
CID 100549910
3-(2,3-dichlorophenyl)-2-(3,4-dimethylphenoxy)propanoic acid
CID 133245588
(2S)-2-(3,4-dimethylphenoxy)-3-(2,6-dimethylphenyl)propanoic acid
CID 100528037
(2S)-2-(3,4-dimethylphenoxy)-3-(3,4-dimethylphenyl)propanoic acid
CID 100528641
(2S)-2-(3,4-dimethylphenoxy)-3-(4-phenoxyphenyl)propanoic acid
CID 100544971
2-naphthalen-1-yloxy-3-(2-phenylsulfanylphenyl)propanoic acid
CID 133241337

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dimethylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid?
The IUPAC name of (2R)-2-(3,4-dimethylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid (CID 100549730) is (2R)-2-(3,4-dimethylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-(3,4-dimethylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid?
The canonical SMILES for (2R)-2-(3,4-dimethylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid is Cc1ccc(O[C@H](Cc2ccccc2Sc2ccccc2)C(=O)O)cc1C.
What is the InChIKey of (2R)-2-(3,4-dimethylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid?
The InChIKey is OYGXJNQGMISBRS-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H22O3S/c1-16-12-13-19(14-17(16)2)26-21(23(24)25)15-18-8-6-7-11-22(18)27-20-9-4-3-5-10-20/h3-14,21H,15H2,1-2H3,(H,24,25)/t21-/m1/s1.
What are the key properties of (2R)-2-(3,4-dimethylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid?
(2R)-2-(3,4-dimethylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid has a molecular weight of 378.49 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dimethylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 100549730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).