(2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid

C20H22O5 — CID 101480008

IUPAC(2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
SMILESCCOC(=O)[C@](C)(Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C20H22O5/c1-3-24-19(23)20(2,18(21)22)13-15-9-11-17(12-10-15)25-14-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,21,22)/t20-/m1/s1
InChIKeyALONHPUODDLSJA-HXUWFJFHSA-N
MW342.39 g/mol
LogP3.46
Rot. Bonds8

About (2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid

(2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid (PubChem CID 101480008) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is (2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid.

Molecular Properties

Compound Name(2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
PubChem CID101480008
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name(2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
SMILESCCOC(=O)[C@](C)(Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C20H22O5/c1-3-24-19(23)20(2,18(21)22)13-15-9-11-17(12-10-15)25-14-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,21,22)/t20-/m1/s1
InChIKeyALONHPUODDLSJA-HXUWFJFHSA-N
XLogP3.46
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 103973782
3-ethoxy-3-oxo-2-phenoxy-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
CID 141009558
(2S)-2-amino-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 14019806
ethyl 2-methyl-2-[4-(phenoxymethyl)phenoxy]propanoate
CID 154100490
2-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 67301593
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
diethyl 2-[(4-phenylmethoxyphenyl)methyl]-2-(4-propan-2-ylphenoxy)propanedioate
CID 18625725
ethyl 2-(3-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoate
CID 69353995
ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-phenylmethoxyphenyl)propanoate
CID 15953694
ethyl (E)-3-hydroxy-3-methyl-7-(4-phenylmethoxyphenyl)hept-4-enoate
CID 23466040
2-phenoxy-2-[(4-phenylmethoxyphenyl)methyl]butanoic acid
CID 21084276
2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973824

Frequently Asked Questions

What is the IUPAC name of (2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid?
The IUPAC name of (2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid (CID 101480008) is (2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid.
What is the SMILES notation for (2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid?
The canonical SMILES for (2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid is CCOC(=O)[C@](C)(Cc1ccc(OCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid?
The InChIKey is ALONHPUODDLSJA-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H22O5/c1-3-24-19(23)20(2,18(21)22)13-15-9-11-17(12-10-15)25-14-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,21,22)/t20-/m1/s1.
What are the key properties of (2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid?
(2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid has a molecular weight of 342.39 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid is sourced from PubChem (CID 101480008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).