2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid

C21H24O5 — CID 70041781

IUPAC2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid
SMILESCOC(=O)C(C)(Cc1ccccc1)C(O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H24O5/c1-21(20(25)26-2,14-16-11-7-4-8-12-16)18(22)17(19(23)24)13-15-9-5-3-6-10-15/h3-12,17-18,22H,13-14H2,1-2H3,(H,23,24)
InChIKeyBGLHWRSTQJVZKX-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.71
Rot. Bonds8

About 2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid

2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid (PubChem CID 70041781) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is 2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid
PubChem CID70041781
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid
SMILESCOC(=O)C(C)(Cc1ccccc1)C(O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H24O5/c1-21(20(25)26-2,14-16-11-7-4-8-12-16)18(22)17(19(23)24)13-15-9-5-3-6-10-15/h3-12,17-18,22H,13-14H2,1-2H3,(H,23,24)
InChIKeyBGLHWRSTQJVZKX-UHFFFAOYSA-N
XLogP2.71
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
methyl (2R)-2-methoxy-2-methyl-3-phenylpropanoate
CID 57421207
(2S,3R)-2-benzyl-3-hydroxybutanedioic acid
CID 10944089
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
azane;carbamic acid;methyl 2,2-dimethyl-3-phenylpropanoate
CID 174615049
methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate
CID 10933012
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
(3S)-2-benzyl-3-(methylamino)butanedioic acid
CID 54550537
methyl (3S)-2,3-dihydroxy-4-phenylbutanoate
CID 129084711
2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid
CID 22022904
methyl 2-cyano-2-methyl-3-phenylpropanoate
CID 11790291

Frequently Asked Questions

What is the IUPAC name of 2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid?
The IUPAC name of 2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid (CID 70041781) is 2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid.
What is the SMILES notation for 2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid?
The canonical SMILES for 2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid is COC(=O)C(C)(Cc1ccccc1)C(O)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid?
The InChIKey is BGLHWRSTQJVZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-21(20(25)26-2,14-16-11-7-4-8-12-16)18(22)17(19(23)24)13-15-9-5-3-6-10-15/h3-12,17-18,22H,13-14H2,1-2H3,(H,23,24).
What are the key properties of 2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid?
2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid has a molecular weight of 356.42 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid is sourced from PubChem (CID 70041781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).