(2S)-3-(4-propan-2-ylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid

C21H26O3 — CID 100531094

IUPAC(2S)-3-(4-propan-2-ylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
SMILESCc1cc(C)c(C)c(O[C@@H](Cc2ccc(C(C)C)cc2)C(=O)O)c1
InChIInChI=1S/C21H26O3/c1-13(2)18-8-6-17(7-9-18)12-20(21(22)23)24-19-11-14(3)10-15(4)16(19)5/h6-11,13,20H,12H2,1-5H3,(H,22,23)/t20-/m0/s1
InChIKeyJPPIUKZBLSGLSH-FQEVSTJZSA-N
MW326.44 g/mol
LogP4.81
Rot. Bonds6

About (2S)-3-(4-propan-2-ylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid

(2S)-3-(4-propan-2-ylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid (PubChem CID 100531094) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2S)-3-(4-propan-2-ylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-propan-2-ylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
PubChem CID100531094
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(2S)-3-(4-propan-2-ylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
SMILESCc1cc(C)c(C)c(O[C@@H](Cc2ccc(C(C)C)cc2)C(=O)O)c1
InChIInChI=1S/C21H26O3/c1-13(2)18-8-6-17(7-9-18)12-20(21(22)23)24-19-11-14(3)10-15(4)16(19)5/h6-11,13,20H,12H2,1-5H3,(H,22,23)/t20-/m0/s1
InChIKeyJPPIUKZBLSGLSH-FQEVSTJZSA-N
XLogP4.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-(4-iodophenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
CID 100535930
(2S)-2-(3,5-dimethylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid
CID 100530945
(2R)-2-(3,4-dimethylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid
CID 100531124
(2R)-3-(2,6-dimethylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
CID 100528023
(2S)-3-(5-chloro-2-methylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
CID 100537835
(2S)-N-[2-(4-propan-2-ylphenyl)ethyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 92680909
(2R)-3-(4-hydroxyphenyl)-2-(4-propan-2-ylphenoxy)propanoic acid
CID 54214369
(2S)-3-(2,4-dimethoxyphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
CID 100545560
(2R)-2-(2-methylphenoxy)-3-(4-methylphenyl)propanoic acid
CID 100525412
(2R)-2-butoxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 100531315
3-(3-chloro-4-methylphenyl)-2-(2-methylphenoxy)propanoic acid
CID 133245535
(2S)-2-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 39241972

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-propan-2-ylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid?
The IUPAC name of (2S)-3-(4-propan-2-ylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid (CID 100531094) is (2S)-3-(4-propan-2-ylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid.
What is the SMILES notation for (2S)-3-(4-propan-2-ylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid?
The canonical SMILES for (2S)-3-(4-propan-2-ylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid is Cc1cc(C)c(C)c(O[C@@H](Cc2ccc(C(C)C)cc2)C(=O)O)c1.
What is the InChIKey of (2S)-3-(4-propan-2-ylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid?
The InChIKey is JPPIUKZBLSGLSH-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26O3/c1-13(2)18-8-6-17(7-9-18)12-20(21(22)23)24-19-11-14(3)10-15(4)16(19)5/h6-11,13,20H,12H2,1-5H3,(H,22,23)/t20-/m0/s1.
What are the key properties of (2S)-3-(4-propan-2-ylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid?
(2S)-3-(4-propan-2-ylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid has a molecular weight of 326.44 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-propan-2-ylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid is sourced from PubChem (CID 100531094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).