(2R,3R)-2,3-dibenzoyl-4-ethoxy-2,3-dihydroxy-4-oxobutanoic acid;1H-pyrrole-2-carboxylic acid

C25H23NO10 — CID 158581864

IUPAC(2R,3R)-2,3-dibenzoyl-4-ethoxy-2,3-dihydroxy-4-oxobutanoic acid;1H-pyrrole-2-carboxylic acid
SMILESCCOC(=O)[C@](O)(C(=O)c1ccccc1)[C@](O)(C(=O)O)C(=O)c1ccccc1.O=C(O)c1ccc[nH]1
InChIInChI=1S/C20H18O8.C5H5NO2/c1-2-28-18(25)20(27,16(22)14-11-7-4-8-12-14)19(26,17(23)24)15(21)13-9-5-3-6-10-13;7-5(8)4-2-1-3-6-4/h3-12,26-27H,2H2,1H3,(H,23,24);1-3,6H,(H,7,8)/t19-,20-;/m1./s1
InChIKeyHTIQYXMQJSTHMA-GZJHNZOKSA-N
MW497.46 g/mol
LogP1.58
Rot. Bonds9

About (2R,3R)-2,3-dibenzoyl-4-ethoxy-2,3-dihydroxy-4-oxobutanoic acid;1H-pyrrole-2-carboxylic acid

(2R,3R)-2,3-dibenzoyl-4-ethoxy-2,3-dihydroxy-4-oxobutanoic acid;1H-pyrrole-2-carboxylic acid (PubChem CID 158581864) has the molecular formula C25H23NO10 and a molecular weight of 497.46 g/mol. Its IUPAC name is (2R,3R)-2,3-dibenzoyl-4-ethoxy-2,3-dihydroxy-4-oxobutanoic acid;1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-dibenzoyl-4-ethoxy-2,3-dihydroxy-4-oxobutanoic acid;1H-pyrrole-2-carboxylic acid
PubChem CID158581864
Molecular FormulaC25H23NO10
Molecular Weight497.46 g/mol
Exact Mass497.13
IUPAC Name(2R,3R)-2,3-dibenzoyl-4-ethoxy-2,3-dihydroxy-4-oxobutanoic acid;1H-pyrrole-2-carboxylic acid
SMILESCCOC(=O)[C@](O)(C(=O)c1ccccc1)[C@](O)(C(=O)O)C(=O)c1ccccc1.O=C(O)c1ccc[nH]1
InChIInChI=1S/C20H18O8.C5H5NO2/c1-2-28-18(25)20(27,16(22)14-11-7-4-8-12-14)19(26,17(23)24)15(21)13-9-5-3-6-10-13;7-5(8)4-2-1-3-6-4/h3-12,26-27H,2H2,1H3,(H,23,24);1-3,6H,(H,7,8)/t19-,20-;/m1./s1
InChIKeyHTIQYXMQJSTHMA-GZJHNZOKSA-N
XLogP1.58
TPSA191.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 51.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3R)-2,3-dibenzoyl-4-ethoxy-2,3-dihydroxy-4-oxobutanoic acid;1H-pyrrole-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate
CID 131869499
ethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate
CID 15048899
(115N)1H-pyrrole-2-carboxylic acid
CID 58083588
ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
CID 101364316
(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
CID 130366077
bis(prop-2-enyl) 2,3-dibenzoyl-2,3-dihydroxybutanedioate
CID 139918601
ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate
CID 15698185
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
2,3-dibenzoyl-4-deuteriooxy-2,3-dihydroxy-4-oxobutanoic acid
CID 141186854
[2-[benzyl(methyl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544093
(4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate
CID 11403242
ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate
CID 171482605

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dibenzoyl-4-ethoxy-2,3-dihydroxy-4-oxobutanoic acid;1H-pyrrole-2-carboxylic acid?
The IUPAC name of (2R,3R)-2,3-dibenzoyl-4-ethoxy-2,3-dihydroxy-4-oxobutanoic acid;1H-pyrrole-2-carboxylic acid (CID 158581864) is (2R,3R)-2,3-dibenzoyl-4-ethoxy-2,3-dihydroxy-4-oxobutanoic acid;1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for (2R,3R)-2,3-dibenzoyl-4-ethoxy-2,3-dihydroxy-4-oxobutanoic acid;1H-pyrrole-2-carboxylic acid?
The canonical SMILES for (2R,3R)-2,3-dibenzoyl-4-ethoxy-2,3-dihydroxy-4-oxobutanoic acid;1H-pyrrole-2-carboxylic acid is CCOC(=O)[C@](O)(C(=O)c1ccccc1)[C@](O)(C(=O)O)C(=O)c1ccccc1.O=C(O)c1ccc[nH]1.
What is the InChIKey of (2R,3R)-2,3-dibenzoyl-4-ethoxy-2,3-dihydroxy-4-oxobutanoic acid;1H-pyrrole-2-carboxylic acid?
The InChIKey is HTIQYXMQJSTHMA-GZJHNZOKSA-N. The full InChI is InChI=1S/C20H18O8.C5H5NO2/c1-2-28-18(25)20(27,16(22)14-11-7-4-8-12-14)19(26,17(23)24)15(21)13-9-5-3-6-10-13;7-5(8)4-2-1-3-6-4/h3-12,26-27H,2H2,1H3,(H,23,24);1-3,6H,(H,7,8)/t19-,20-;/m1./s1.
What are the key properties of (2R,3R)-2,3-dibenzoyl-4-ethoxy-2,3-dihydroxy-4-oxobutanoic acid;1H-pyrrole-2-carboxylic acid?
(2R,3R)-2,3-dibenzoyl-4-ethoxy-2,3-dihydroxy-4-oxobutanoic acid;1H-pyrrole-2-carboxylic acid has a molecular weight of 497.46 g/mol, XLogP of 1.58, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dibenzoyl-4-ethoxy-2,3-dihydroxy-4-oxobutanoic acid;1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 158581864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).