dibenzyl 2-[(1R)-3-oxo-1-phenylpentyl]propanedioate

C28H28O5 — CID 101238187

IUPACdibenzyl 2-[(1R)-3-oxo-1-phenylpentyl]propanedioate
SMILESCCC(=O)C[C@@H](c1ccccc1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H28O5/c1-2-24(29)18-25(23-16-10-5-11-17-23)26(27(30)32-19-21-12-6-3-7-13-21)28(31)33-20-22-14-8-4-9-15-22/h3-17,25-26H,2,18-20H2,1H3/t25-/m0/s1
InChIKeyQLMBLMPOAWASOU-VWLOTQADSA-N
MW444.53 g/mol
LogP5.24
Rot. Bonds11

About dibenzyl 2-[(1R)-3-oxo-1-phenylpentyl]propanedioate

dibenzyl 2-[(1R)-3-oxo-1-phenylpentyl]propanedioate (PubChem CID 101238187) has the molecular formula C28H28O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is dibenzyl 2-[(1R)-3-oxo-1-phenylpentyl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[(1R)-3-oxo-1-phenylpentyl]propanedioate
PubChem CID101238187
Molecular FormulaC28H28O5
Molecular Weight444.53 g/mol
Exact Mass444.19
IUPAC Namedibenzyl 2-[(1R)-3-oxo-1-phenylpentyl]propanedioate
SMILESCCC(=O)C[C@@H](c1ccccc1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H28O5/c1-2-24(29)18-25(23-16-10-5-11-17-23)26(27(30)32-19-21-12-6-3-7-13-21)28(31)33-20-22-14-8-4-9-15-22/h3-17,25-26H,2,18-20H2,1H3/t25-/m0/s1
InChIKeyQLMBLMPOAWASOU-VWLOTQADSA-N
XLogP5.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 2-[(1R)-1-(4-methylphenyl)-3-oxobutyl]propanedioate
CID 102029136
dibenzyl 2-[(1S)-3-oxo-1-phenyl-3-thiophen-2-ylpropyl]propanedioate
CID 135055647
diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate
CID 11771185
diethyl 2-(1,2-diphenylethyl)propanedioate
CID 14047005
benzyl N-(3-acetyl-4-oxo-2-phenylpentyl)carbamate
CID 102285138
benzyl 4-amino-3,4-diphenylbutanoate
CID 15355049
benzyl (2R)-2-hydroxy-2-phenylacetate
CID 853755
[(1R,2R)-4-oxo-1,2-diphenyl-4-phenylmethoxybutyl]azanium chloride
CID 11257534
benzyl 3-amino-2-[amino(methoxy)methyl]-3-oxopropanoate
CID 123745058
1-O,1-O-dibenzyl 2-O,3-O-dipropyl propane-1,1,2,3-tetracarboxylate
CID 177454870
dibenzyl 2-[(1R)-1-(4-chlorophenyl)-3-oxopropyl]propanedioate
CID 102418765
2-methyl-1-oxo-6-phenyl-1-phenylmethoxyoctane-2,3,4-tricarboxylic acid
CID 58764588

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[(1R)-3-oxo-1-phenylpentyl]propanedioate?
The IUPAC name of dibenzyl 2-[(1R)-3-oxo-1-phenylpentyl]propanedioate (CID 101238187) is dibenzyl 2-[(1R)-3-oxo-1-phenylpentyl]propanedioate.
What is the SMILES notation for dibenzyl 2-[(1R)-3-oxo-1-phenylpentyl]propanedioate?
The canonical SMILES for dibenzyl 2-[(1R)-3-oxo-1-phenylpentyl]propanedioate is CCC(=O)C[C@@H](c1ccccc1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[(1R)-3-oxo-1-phenylpentyl]propanedioate?
The InChIKey is QLMBLMPOAWASOU-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28O5/c1-2-24(29)18-25(23-16-10-5-11-17-23)26(27(30)32-19-21-12-6-3-7-13-21)28(31)33-20-22-14-8-4-9-15-22/h3-17,25-26H,2,18-20H2,1H3/t25-/m0/s1.
What are the key properties of dibenzyl 2-[(1R)-3-oxo-1-phenylpentyl]propanedioate?
dibenzyl 2-[(1R)-3-oxo-1-phenylpentyl]propanedioate has a molecular weight of 444.53 g/mol, XLogP of 5.24, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[(1R)-3-oxo-1-phenylpentyl]propanedioate is sourced from PubChem (CID 101238187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).