(2S)-2-(3,4-dimethylphenoxy)-3-(2,6-dimethylphenyl)propanoic acid

C19H22O3 — CID 100528037

IUPAC(2S)-2-(3,4-dimethylphenoxy)-3-(2,6-dimethylphenyl)propanoic acid
SMILESCc1ccc(O[C@@H](Cc2c(C)cccc2C)C(=O)O)cc1C
InChIInChI=1S/C19H22O3/c1-12-8-9-16(10-15(12)4)22-18(19(20)21)11-17-13(2)6-5-7-14(17)3/h5-10,18H,11H2,1-4H3,(H,20,21)/t18-/m0/s1
InChIKeyUQCJMLYKUSFBGR-SFHVURJKSA-N
MW298.38 g/mol
LogP3.99
Rot. Bonds5

About (2S)-2-(3,4-dimethylphenoxy)-3-(2,6-dimethylphenyl)propanoic acid

(2S)-2-(3,4-dimethylphenoxy)-3-(2,6-dimethylphenyl)propanoic acid (PubChem CID 100528037) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethylphenoxy)-3-(2,6-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethylphenoxy)-3-(2,6-dimethylphenyl)propanoic acid
PubChem CID100528037
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name(2S)-2-(3,4-dimethylphenoxy)-3-(2,6-dimethylphenyl)propanoic acid
SMILESCc1ccc(O[C@@H](Cc2c(C)cccc2C)C(=O)O)cc1C
InChIInChI=1S/C19H22O3/c1-12-8-9-16(10-15(12)4)22-18(19(20)21)11-17-13(2)6-5-7-14(17)3/h5-10,18H,11H2,1-4H3,(H,20,21)/t18-/m0/s1
InChIKeyUQCJMLYKUSFBGR-SFHVURJKSA-N
XLogP3.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-(2,6-dimethylphenyl)-2-(4-methoxyphenoxy)propanoic acid
CID 100528002
(2S)-3-(2,6-dimethylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100527919
(2S)-2-(3,4-dimethylphenoxy)-3-(3,4-dimethylphenyl)propanoic acid
CID 100528641
(2R)-2-(3,4-dimethylphenoxy)-3-naphthalen-1-ylpropanoic acid
CID 100531748
2-(3,4-dimethylphenoxy)-3-naphthalen-1-ylpropanoic acid
CID 133150211
(2S)-2-(3,4-dimethylphenoxy)-3-(4-phenoxyphenyl)propanoic acid
CID 100544971
3-(2,3-dichlorophenyl)-2-(3,4-dimethylphenoxy)propanoic acid
CID 133245588
(2R)-3-(2,6-dimethylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
CID 100528023
(2R)-2-(3,4-dimethylphenoxy)-3-(4-fluorophenyl)propanoic acid
CID 100532922
(2R)-2-(3,4-dimethylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid
CID 100531124
2-(3,4-dimethylphenoxy)-4-(methylamino)butanoic acid
CID 112518212
(2R)-3-(2,6-dimethylphenyl)-2-ethoxypropanoic acid
CID 100528176

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethylphenoxy)-3-(2,6-dimethylphenyl)propanoic acid?
The IUPAC name of (2S)-2-(3,4-dimethylphenoxy)-3-(2,6-dimethylphenyl)propanoic acid (CID 100528037) is (2S)-2-(3,4-dimethylphenoxy)-3-(2,6-dimethylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(3,4-dimethylphenoxy)-3-(2,6-dimethylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(3,4-dimethylphenoxy)-3-(2,6-dimethylphenyl)propanoic acid is Cc1ccc(O[C@@H](Cc2c(C)cccc2C)C(=O)O)cc1C.
What is the InChIKey of (2S)-2-(3,4-dimethylphenoxy)-3-(2,6-dimethylphenyl)propanoic acid?
The InChIKey is UQCJMLYKUSFBGR-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22O3/c1-12-8-9-16(10-15(12)4)22-18(19(20)21)11-17-13(2)6-5-7-14(17)3/h5-10,18H,11H2,1-4H3,(H,20,21)/t18-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethylphenoxy)-3-(2,6-dimethylphenyl)propanoic acid?
(2S)-2-(3,4-dimethylphenoxy)-3-(2,6-dimethylphenyl)propanoic acid has a molecular weight of 298.38 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethylphenoxy)-3-(2,6-dimethylphenyl)propanoic acid is sourced from PubChem (CID 100528037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).