dibenzyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate

C27H26O6 — CID 102075379

IUPACdibenzyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate
SMILESCC(=O)C[C@](O)(C(=O)OCc1ccccc1)[C@@H](C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C27H26O6/c1-20(28)17-27(31,26(30)33-19-22-13-7-3-8-14-22)24(23-15-9-4-10-16-23)25(29)32-18-21-11-5-2-6-12-21/h2-16,24,31H,17-19H2,1H3/t24-,27-/m1/s1
InChIKeyUVZADOQBGCQYLM-SHQCIBLASA-N
MW446.50 g/mol
LogP3.97
Rot. Bonds10

About dibenzyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate

dibenzyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate (PubChem CID 102075379) has the molecular formula C27H26O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is dibenzyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate.

Molecular Properties

Compound Namedibenzyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate
PubChem CID102075379
Molecular FormulaC27H26O6
Molecular Weight446.50 g/mol
Exact Mass446.17
IUPAC Namedibenzyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate
SMILESCC(=O)C[C@](O)(C(=O)OCc1ccccc1)[C@@H](C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C27H26O6/c1-20(28)17-27(31,26(30)33-19-22-13-7-3-8-14-22)24(23-15-9-4-10-16-23)25(29)32-18-21-11-5-2-6-12-21/h2-16,24,31H,17-19H2,1H3/t24-,27-/m1/s1
InChIKeyUVZADOQBGCQYLM-SHQCIBLASA-N
XLogP3.97
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dibenzyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate?
The IUPAC name of dibenzyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate (CID 102075379) is dibenzyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate.
What is the SMILES notation for dibenzyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate?
The canonical SMILES for dibenzyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate is CC(=O)C[C@](O)(C(=O)OCc1ccccc1)[C@@H](C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of dibenzyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate?
The InChIKey is UVZADOQBGCQYLM-SHQCIBLASA-N. The full InChI is InChI=1S/C27H26O6/c1-20(28)17-27(31,26(30)33-19-22-13-7-3-8-14-22)24(23-15-9-4-10-16-23)25(29)32-18-21-11-5-2-6-12-21/h2-16,24,31H,17-19H2,1H3/t24-,27-/m1/s1.
What are the key properties of dibenzyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate?
dibenzyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate has a molecular weight of 446.50 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate is sourced from PubChem (CID 102075379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).