2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate

C25H29NO11 — CID 70363077

IUPAC2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(O)CC(=O)[O-].O=C(OC(C(=O)O)(C(=O)c1ccccc1)C(O)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C7H15NO3/c19-13(11-7-3-1-4-8-11)18(17(24)25,14(20)15(21)22)26-16(23)12-9-5-2-6-10-12;1-8(2,3)5-6(9)4-7(10)11/h1-10,14,20H,(H,21,22)(H,24,25);6,9H,4-5H2,1-3H3
InChIKeySVWKABXMZBTELQ-UHFFFAOYSA-N
MW519.50 g/mol
LogP-0.81
Rot. Bonds11

About 2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate

2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate (PubChem CID 70363077) has the molecular formula C25H29NO11 and a molecular weight of 519.50 g/mol. Its IUPAC name is 2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate
PubChem CID70363077
Molecular FormulaC25H29NO11
Molecular Weight519.50 g/mol
Exact Mass519.17
IUPAC Name2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(O)CC(=O)[O-].O=C(OC(C(=O)O)(C(=O)c1ccccc1)C(O)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C7H15NO3/c19-13(11-7-3-1-4-8-11)18(17(24)25,14(20)15(21)22)26-16(23)12-9-5-2-6-10-12;1-8(2,3)5-6(9)4-7(10)11/h1-10,14,20H,(H,21,22)(H,24,25);6,9H,4-5H2,1-3H3
InChIKeySVWKABXMZBTELQ-UHFFFAOYSA-N
XLogP-0.81
TPSA198.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.50
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate 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-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid
CID 68754441
(3R)-3-benzoyl-3-benzoyloxy-2-hydroxy-4-methylperoxy-4-oxobutanoic acid
CID 174728342
2-benzoyl-2-chlorooxy-3-hydroxybutanedioic acid
CID 174835503
2-acetyloxybenzoic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 66976703
formyl chloride;3-hydroxy-4-(trimethylazaniumyl)butanoate;toluene
CID 174781417
1,2-dihydroxypropane-1,2,3-tricarboxylic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 87426117
bis((3R)-4-benzamido-3-hydroxybutanoate);hydron
CID 139147917
[(2R)-2-benzoyloxy-3-carboxypropyl]-trimethylazanium
CID 3035899
3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid
CID 174950972
methyl benzoate;propane-1,2,3-triol
CID 141209730
trisodium;2-benzoyloxypropane-1,2,3-tricarboxylate
CID 66980012
(2-benzoyloxy-3-chloropropyl)-trimethylazanium
CID 14275925

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate (CID 70363077) is 2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CC(O)CC(=O)[O-].O=C(OC(C(=O)O)(C(=O)c1ccccc1)C(O)C(=O)O)c1ccccc1.
What is the InChIKey of 2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is SVWKABXMZBTELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O8.C7H15NO3/c19-13(11-7-3-1-4-8-11)18(17(24)25,14(20)15(21)22)26-16(23)12-9-5-2-6-10-12;1-8(2,3)5-6(9)4-7(10)11/h1-10,14,20H,(H,21,22)(H,24,25);6,9H,4-5H2,1-3H3.
What are the key properties of 2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate?
2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 519.50 g/mol, XLogP of -0.81, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 70363077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).