(2S)-3-(2-hydroxyethoxy)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3-(2-methylphenyl)-3-phenylpropanoic acid

C24H26N2O6 — CID 142845192

IUPAC(2S)-3-(2-hydroxyethoxy)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3-(2-methylphenyl)-3-phenylpropanoic acid
SMILESCOc1cc(C)nc(O[C@H](C(=O)O)C(OCCO)(c2ccccc2)c2ccccc2C)n1
InChIInChI=1S/C24H26N2O6/c1-16-9-7-8-12-19(16)24(31-14-13-27,18-10-5-4-6-11-18)21(22(28)29)32-23-25-17(2)15-20(26-23)30-3/h4-12,15,21,27H,13-14H2,1-3H3,(H,28,29)/t21-,24?/m1/s1
InChIKeyDHZICNVTLYLGPW-CILPGNKCSA-N
MW438.48 g/mol
LogP2.89
Rot. Bonds10

About (2S)-3-(2-hydroxyethoxy)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3-(2-methylphenyl)-3-phenylpropanoic acid

(2S)-3-(2-hydroxyethoxy)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3-(2-methylphenyl)-3-phenylpropanoic acid (PubChem CID 142845192) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is (2S)-3-(2-hydroxyethoxy)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3-(2-methylphenyl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-hydroxyethoxy)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3-(2-methylphenyl)-3-phenylpropanoic acid
PubChem CID142845192
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name(2S)-3-(2-hydroxyethoxy)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3-(2-methylphenyl)-3-phenylpropanoic acid
SMILESCOc1cc(C)nc(O[C@H](C(=O)O)C(OCCO)(c2ccccc2)c2ccccc2C)n1
InChIInChI=1S/C24H26N2O6/c1-16-9-7-8-12-19(16)24(31-14-13-27,18-10-5-4-6-11-18)21(22(28)29)32-23-25-17(2)15-20(26-23)30-3/h4-12,15,21,27H,13-14H2,1-3H3,(H,28,29)/t21-,24?/m1/s1
InChIKeyDHZICNVTLYLGPW-CILPGNKCSA-N
XLogP2.89
TPSA111.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-carboxy-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-1,1-diphenylethoxy]-2,2-dimethylpropanoic acid
CID 23000154
3-amino-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid
CID 15860373
3-(2-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3-phenylpropanoic acid
CID 46190769
2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy-3-methoxy-3,3-diphenylpropanoic acid
CID 25183520
3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3-phenylpropanoic acid
CID 46190839
(2S)-3-methoxy-2-[4-methyl-6-(trideuteriomethyl)pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid
CID 25217500
3-[3-(4-chlorophenyl)propoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid
CID 18756226
2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[2-(4-ethoxyphenyl)ethoxy]-3,3-diphenylpropanoic acid
CID 18756206
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid;(1S)-1-phenylethanamine
CID 53389537
(2S)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3,6-diphenyl-3-[2-(3,4,5-trimethoxyphenyl)ethoxy]hexanoic acid
CID 10218791
(2S,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-phenyl-3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 40884433
(2R,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(4-fluorophenyl)-3-phenyl-3-phenylmethoxypropanoic acid
CID 40919855

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-hydroxyethoxy)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3-(2-methylphenyl)-3-phenylpropanoic acid?
The IUPAC name of (2S)-3-(2-hydroxyethoxy)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3-(2-methylphenyl)-3-phenylpropanoic acid (CID 142845192) is (2S)-3-(2-hydroxyethoxy)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3-(2-methylphenyl)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-3-(2-hydroxyethoxy)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3-(2-methylphenyl)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-3-(2-hydroxyethoxy)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3-(2-methylphenyl)-3-phenylpropanoic acid is COc1cc(C)nc(O[C@H](C(=O)O)C(OCCO)(c2ccccc2)c2ccccc2C)n1.
What is the InChIKey of (2S)-3-(2-hydroxyethoxy)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3-(2-methylphenyl)-3-phenylpropanoic acid?
The InChIKey is DHZICNVTLYLGPW-CILPGNKCSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-16-9-7-8-12-19(16)24(31-14-13-27,18-10-5-4-6-11-18)21(22(28)29)32-23-25-17(2)15-20(26-23)30-3/h4-12,15,21,27H,13-14H2,1-3H3,(H,28,29)/t21-,24?/m1/s1.
What are the key properties of (2S)-3-(2-hydroxyethoxy)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3-(2-methylphenyl)-3-phenylpropanoic acid?
(2S)-3-(2-hydroxyethoxy)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3-(2-methylphenyl)-3-phenylpropanoic acid has a molecular weight of 438.48 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-hydroxyethoxy)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3-(2-methylphenyl)-3-phenylpropanoic acid is sourced from PubChem (CID 142845192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).