2,2-dibenzyl-3-butan-2-yloxy-3-oxopropanoic acid

C21H24O4 — CID 70386018

IUPAC2,2-dibenzyl-3-butan-2-yloxy-3-oxopropanoic acid
SMILESCCC(C)OC(=O)C(Cc1ccccc1)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H24O4/c1-3-16(2)25-20(24)21(19(22)23,14-17-10-6-4-7-11-17)15-18-12-8-5-9-13-18/h4-13,16H,3,14-15H2,1-2H3,(H,22,23)
InChIKeyBQUFYPKSUVXWLF-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.88
Rot. Bonds8

About 2,2-dibenzyl-3-butan-2-yloxy-3-oxopropanoic acid

2,2-dibenzyl-3-butan-2-yloxy-3-oxopropanoic acid (PubChem CID 70386018) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2,2-dibenzyl-3-butan-2-yloxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2,2-dibenzyl-3-butan-2-yloxy-3-oxopropanoic acid
PubChem CID70386018
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name2,2-dibenzyl-3-butan-2-yloxy-3-oxopropanoic acid
SMILESCCC(C)OC(=O)C(Cc1ccccc1)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H24O4/c1-3-16(2)25-20(24)21(19(22)23,14-17-10-6-4-7-11-17)15-18-12-8-5-9-13-18/h4-13,16H,3,14-15H2,1-2H3,(H,22,23)
InChIKeyBQUFYPKSUVXWLF-UHFFFAOYSA-N
XLogP3.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-dibenzyl-3-butan-2-yloxy-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
lithium;potassium;2-benzyl-2-ethylpropanedioic acid;hydride
CID 174967849
butan-2-yl 3-phenylpropanoate
CID 562005
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
dibutan-2-yl 2,3-diethyl-2,3-diphenoxybutanedioate
CID 139989393
3-O-benzyl 1-O-butan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
CID 156762066
2-benzyl-2-pentylpropanedioic acid
CID 141045476
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
calcium 2-benzyl-2-ethylpropanedioate
CID 153423943
2-benzyl-2-ethyl-3-oxohexanoic acid
CID 154135206
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967

Frequently Asked Questions

What is the IUPAC name of 2,2-dibenzyl-3-butan-2-yloxy-3-oxopropanoic acid?
The IUPAC name of 2,2-dibenzyl-3-butan-2-yloxy-3-oxopropanoic acid (CID 70386018) is 2,2-dibenzyl-3-butan-2-yloxy-3-oxopropanoic acid.
What is the SMILES notation for 2,2-dibenzyl-3-butan-2-yloxy-3-oxopropanoic acid?
The canonical SMILES for 2,2-dibenzyl-3-butan-2-yloxy-3-oxopropanoic acid is CCC(C)OC(=O)C(Cc1ccccc1)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2,2-dibenzyl-3-butan-2-yloxy-3-oxopropanoic acid?
The InChIKey is BQUFYPKSUVXWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-3-16(2)25-20(24)21(19(22)23,14-17-10-6-4-7-11-17)15-18-12-8-5-9-13-18/h4-13,16H,3,14-15H2,1-2H3,(H,22,23).
What are the key properties of 2,2-dibenzyl-3-butan-2-yloxy-3-oxopropanoic acid?
2,2-dibenzyl-3-butan-2-yloxy-3-oxopropanoic acid has a molecular weight of 340.42 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibenzyl-3-butan-2-yloxy-3-oxopropanoic acid is sourced from PubChem (CID 70386018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).