dibenzyl (2R)-2-benzyl-2-hydroxybutanedioate

C25H24O5 — CID 102160237

IUPACdibenzyl (2R)-2-benzyl-2-hydroxybutanedioate
SMILESO=C(C[C@](O)(Cc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H24O5/c26-23(29-18-21-12-6-2-7-13-21)17-25(28,16-20-10-4-1-5-11-20)24(27)30-19-22-14-8-3-9-15-22/h1-15,28H,16-19H2/t25-/m1/s1
InChIKeyLBXUAUZPSOCKTR-RUZDIDTESA-N
MW404.46 g/mol
LogP3.84
Rot. Bonds9

About dibenzyl (2R)-2-benzyl-2-hydroxybutanedioate

dibenzyl (2R)-2-benzyl-2-hydroxybutanedioate (PubChem CID 102160237) has the molecular formula C25H24O5 and a molecular weight of 404.46 g/mol. Its IUPAC name is dibenzyl (2R)-2-benzyl-2-hydroxybutanedioate.

Molecular Properties

Compound Namedibenzyl (2R)-2-benzyl-2-hydroxybutanedioate
PubChem CID102160237
Molecular FormulaC25H24O5
Molecular Weight404.46 g/mol
Exact Mass404.16
IUPAC Namedibenzyl (2R)-2-benzyl-2-hydroxybutanedioate
SMILESO=C(C[C@](O)(Cc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H24O5/c26-23(29-18-21-12-6-2-7-13-21)17-25(28,16-20-10-4-1-5-11-20)24(27)30-19-22-14-8-3-9-15-22/h1-15,28H,16-19H2/t25-/m1/s1
InChIKeyLBXUAUZPSOCKTR-RUZDIDTESA-N
XLogP3.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tribenzyl 2-aminopropane-1,2,3-tricarboxylate
CID 44511346
(2R)-2-amino-2-benzyl-4-oxo-4-phenylmethoxybutanoic acid
CID 91872641
benzyl 3,3-dimethoxybutanoate
CID 134185532
dibenzyl (2R)-2-amino-2-(difluoromethyl)butanedioate
CID 156775041
benzyl 2-chloroacetate
CID 8786
(3R)-3-hydroxy-3-phenylmethoxycarbonylhex-5-enoic acid
CID 24879672
3-hydroxy-3-phenylmethoxycarbonylhex-5-enoic acid
CID 67043479
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 3,3,4-trimethylpentanoate
CID 162413973
benzyl 4-amino-3,3-dimethyl-4-oxobutanoate
CID 160826290
benzyl 2-aminoacetate
CID 122130027
1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate
CID 101047093

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2R)-2-benzyl-2-hydroxybutanedioate?
The IUPAC name of dibenzyl (2R)-2-benzyl-2-hydroxybutanedioate (CID 102160237) is dibenzyl (2R)-2-benzyl-2-hydroxybutanedioate.
What is the SMILES notation for dibenzyl (2R)-2-benzyl-2-hydroxybutanedioate?
The canonical SMILES for dibenzyl (2R)-2-benzyl-2-hydroxybutanedioate is O=C(C[C@](O)(Cc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl (2R)-2-benzyl-2-hydroxybutanedioate?
The InChIKey is LBXUAUZPSOCKTR-RUZDIDTESA-N. The full InChI is InChI=1S/C25H24O5/c26-23(29-18-21-12-6-2-7-13-21)17-25(28,16-20-10-4-1-5-11-20)24(27)30-19-22-14-8-3-9-15-22/h1-15,28H,16-19H2/t25-/m1/s1.
What are the key properties of dibenzyl (2R)-2-benzyl-2-hydroxybutanedioate?
dibenzyl (2R)-2-benzyl-2-hydroxybutanedioate has a molecular weight of 404.46 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2R)-2-benzyl-2-hydroxybutanedioate is sourced from PubChem (CID 102160237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).