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

C22H20O3S — CID 100549442

IUPAC(2S)-2-(4-methylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
SMILESCc1ccc(O[C@@H](Cc2ccccc2Sc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C22H20O3S/c1-16-11-13-18(14-12-16)25-20(22(23)24)15-17-7-5-6-10-21(17)26-19-8-3-2-4-9-19/h2-14,20H,15H2,1H3,(H,23,24)/t20-/m0/s1
InChIKeyPBKNWWQVXFPLCO-FQEVSTJZSA-N
MW364.47 g/mol
LogP5.22
Rot. Bonds7

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

(2S)-2-(4-methylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid (PubChem CID 100549442) has the molecular formula C22H20O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is (2S)-2-(4-methylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-methylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
PubChem CID100549442
Molecular FormulaC22H20O3S
Molecular Weight364.47 g/mol
Exact Mass364.11
IUPAC Name(2S)-2-(4-methylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
SMILESCc1ccc(O[C@@H](Cc2ccccc2Sc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C22H20O3S/c1-16-11-13-18(14-12-16)25-20(22(23)24)15-17-7-5-6-10-21(17)26-19-8-3-2-4-9-19/h2-14,20H,15H2,1H3,(H,23,24)/t20-/m0/s1
InChIKeyPBKNWWQVXFPLCO-FQEVSTJZSA-N
XLogP5.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.47
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-methoxyphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549683
(2R)-2-(3,4-dimethylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549730
(2S)-2-(4-chlorophenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549506
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-(2-methylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100524579
(2R)-3-(3-chloro-2-methylphenyl)-2-(4-methylphenoxy)propanoic acid
CID 100536256
2-[2-(4-methylphenyl)sulfanylphenyl]acetic acid
CID 10706368
(2R)-3-(2,5-dimethylphenyl)-2-(4-methylphenoxy)propanoic acid
CID 100527186
(2R)-2-bromo-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100523970
3-(3-chloro-2-methylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 133245475

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid?
The IUPAC name of (2S)-2-(4-methylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid (CID 100549442) is (2S)-2-(4-methylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(4-methylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(4-methylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid is Cc1ccc(O[C@@H](Cc2ccccc2Sc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(4-methylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid?
The InChIKey is PBKNWWQVXFPLCO-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20O3S/c1-16-11-13-18(14-12-16)25-20(22(23)24)15-17-7-5-6-10-21(17)26-19-8-3-2-4-9-19/h2-14,20H,15H2,1H3,(H,23,24)/t20-/m0/s1.
What are the key properties of (2S)-2-(4-methylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid?
(2S)-2-(4-methylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid has a molecular weight of 364.47 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 100549442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).