(2S)-2-(4-methoxyphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid

C22H20O4S — CID 100549683

IUPAC(2S)-2-(4-methoxyphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
SMILESCOc1ccc(O[C@@H](Cc2ccccc2Sc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C22H20O4S/c1-25-17-11-13-18(14-12-17)26-20(22(23)24)15-16-7-5-6-10-21(16)27-19-8-3-2-4-9-19/h2-14,20H,15H2,1H3,(H,23,24)/t20-/m0/s1
InChIKeyULPLOXJGWUISHD-FQEVSTJZSA-N
MW380.47 g/mol
LogP4.92
Rot. Bonds8

About (2S)-2-(4-methoxyphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid

(2S)-2-(4-methoxyphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid (PubChem CID 100549683) has the molecular formula C22H20O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is (2S)-2-(4-methoxyphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-methoxyphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
PubChem CID100549683
Molecular FormulaC22H20O4S
Molecular Weight380.47 g/mol
Exact Mass380.11
IUPAC Name(2S)-2-(4-methoxyphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
SMILESCOc1ccc(O[C@@H](Cc2ccccc2Sc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C22H20O4S/c1-25-17-11-13-18(14-12-17)26-20(22(23)24)15-16-7-5-6-10-21(16)27-19-8-3-2-4-9-19/h2-14,20H,15H2,1H3,(H,23,24)/t20-/m0/s1
InChIKeyULPLOXJGWUISHD-FQEVSTJZSA-N
XLogP4.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-methylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549442
(2S)-2-(4-chlorophenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549506
(2R)-2-(3,4-dimethylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549730
2-methoxy-3-(2-phenylsulfanylphenyl)propanoic acid
CID 133239287
(2S)-3-(2-phenylsulfanylphenyl)-2-propan-2-yloxypropanoic acid
CID 100549910
2-naphthalen-1-yloxy-3-(2-phenylsulfanylphenyl)propanoic acid
CID 133241337
(2R)-3-(4-methoxyphenyl)-2-phenoxypropanoic acid
CID 100542931
3-(4-methoxyphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 133241025
2-(4-chlorophenoxy)-3-(2-methoxyphenyl)propanoic acid
CID 133240973
(2R)-3-(2,6-dimethylphenyl)-2-(4-methoxyphenoxy)propanoic acid
CID 100528002
(2R)-2-bromo-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100523970
(2R)-3-(2-methylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100524579

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxyphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid?
The IUPAC name of (2S)-2-(4-methoxyphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid (CID 100549683) is (2S)-2-(4-methoxyphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(4-methoxyphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(4-methoxyphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid is COc1ccc(O[C@@H](Cc2ccccc2Sc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(4-methoxyphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid?
The InChIKey is ULPLOXJGWUISHD-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20O4S/c1-25-17-11-13-18(14-12-17)26-20(22(23)24)15-16-7-5-6-10-21(16)27-19-8-3-2-4-9-19/h2-14,20H,15H2,1H3,(H,23,24)/t20-/m0/s1.
What are the key properties of (2S)-2-(4-methoxyphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid?
(2S)-2-(4-methoxyphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid has a molecular weight of 380.47 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxyphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 100549683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).