(2S)-3-(2,5-dimethoxyphenyl)-2-phenylmethoxypropanoic acid

C18H20O5 — CID 100546415

IUPAC(2S)-3-(2,5-dimethoxyphenyl)-2-phenylmethoxypropanoic acid
SMILESCOc1ccc(OC)c(C[C@H](OCc2ccccc2)C(=O)O)c1
InChIInChI=1S/C18H20O5/c1-21-15-8-9-16(22-2)14(10-15)11-17(18(19)20)23-12-13-6-4-3-5-7-13/h3-10,17H,11-12H2,1-2H3,(H,19,20)/t17-/m0/s1
InChIKeyYRFVNLRSSNLHGT-KRWDZBQOSA-N
MW316.35 g/mol
LogP2.92
Rot. Bonds8

About (2S)-3-(2,5-dimethoxyphenyl)-2-phenylmethoxypropanoic acid

(2S)-3-(2,5-dimethoxyphenyl)-2-phenylmethoxypropanoic acid (PubChem CID 100546415) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is (2S)-3-(2,5-dimethoxyphenyl)-2-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-(2,5-dimethoxyphenyl)-2-phenylmethoxypropanoic acid
PubChem CID100546415
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name(2S)-3-(2,5-dimethoxyphenyl)-2-phenylmethoxypropanoic acid
SMILESCOc1ccc(OC)c(C[C@H](OCc2ccccc2)C(=O)O)c1
InChIInChI=1S/C18H20O5/c1-21-15-8-9-16(22-2)14(10-15)11-17(18(19)20)23-12-13-6-4-3-5-7-13/h3-10,17H,11-12H2,1-2H3,(H,19,20)/t17-/m0/s1
InChIKeyYRFVNLRSSNLHGT-KRWDZBQOSA-N
XLogP2.92
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(2-methoxy-5-methylphenyl)-2-phenylmethoxypropanoic acid
CID 100546975
(2S)-3-(2,5-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100546355
(2S)-2-(4-tert-butylphenoxy)-3-(2,5-dimethoxyphenyl)propanoic acid
CID 100545980
bis(2-phenylethyl) 2-[(2,5-dimethoxyphenyl)methyl]propanedioate
CID 66702297
(2R)-2-(4-chloro-3-methylphenoxy)-3-(2,5-dimethoxyphenyl)propanoic acid
CID 100546009
(2S)-3-(2,4-dimethylphenyl)-2-phenylmethoxypropanoic acid
CID 100527106
3-(2,4-dimethoxyphenyl)-2-propoxypropanoic acid
CID 133241144
(2R)-2-phenylmethoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 122390059
(2R)-2-ethoxy-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 100546885
2-[(2,5-dimethoxyphenyl)methyl]pentanoic acid
CID 84752870
2-butoxy-3-(2,4-dimethoxyphenyl)propanoic acid
CID 133241148
3-(2,5-dimethoxyphenyl)-2-(3,4-dimethoxyphenyl)propanoic acid
CID 112721448

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,5-dimethoxyphenyl)-2-phenylmethoxypropanoic acid?
The IUPAC name of (2S)-3-(2,5-dimethoxyphenyl)-2-phenylmethoxypropanoic acid (CID 100546415) is (2S)-3-(2,5-dimethoxyphenyl)-2-phenylmethoxypropanoic acid.
What is the SMILES notation for (2S)-3-(2,5-dimethoxyphenyl)-2-phenylmethoxypropanoic acid?
The canonical SMILES for (2S)-3-(2,5-dimethoxyphenyl)-2-phenylmethoxypropanoic acid is COc1ccc(OC)c(C[C@H](OCc2ccccc2)C(=O)O)c1.
What is the InChIKey of (2S)-3-(2,5-dimethoxyphenyl)-2-phenylmethoxypropanoic acid?
The InChIKey is YRFVNLRSSNLHGT-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20O5/c1-21-15-8-9-16(22-2)14(10-15)11-17(18(19)20)23-12-13-6-4-3-5-7-13/h3-10,17H,11-12H2,1-2H3,(H,19,20)/t17-/m0/s1.
What are the key properties of (2S)-3-(2,5-dimethoxyphenyl)-2-phenylmethoxypropanoic acid?
(2S)-3-(2,5-dimethoxyphenyl)-2-phenylmethoxypropanoic acid has a molecular weight of 316.35 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,5-dimethoxyphenyl)-2-phenylmethoxypropanoic acid is sourced from PubChem (CID 100546415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).