(2R,3R)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;triethylazanium

C24H29NO8 — CID 139083245

IUPAC(2R,3R)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;triethylazanium
SMILESCC[NH+](CC)CC.O=C(O[C@@H](C(=O)[O-])[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C6H15N/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-4-7(5-2)6-3/h1-10,13-14H,(H,19,20)(H,21,22);4-6H2,1-3H3/t13-,14-;/m1./s1
InChIKeyFOCUNUZZYSKUFX-DTPOWOMPSA-N
MW459.50 g/mol
LogP0.20
Rot. Bonds10

About (2R,3R)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;triethylazanium

(2R,3R)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;triethylazanium (PubChem CID 139083245) has the molecular formula C24H29NO8 and a molecular weight of 459.50 g/mol. Its IUPAC name is (2R,3R)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;triethylazanium.

Molecular Properties

Compound Name(2R,3R)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;triethylazanium
PubChem CID139083245
Molecular FormulaC24H29NO8
Molecular Weight459.50 g/mol
Exact Mass459.19
IUPAC Name(2R,3R)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;triethylazanium
SMILESCC[NH+](CC)CC.O=C(O[C@@H](C(=O)[O-])[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C6H15N/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-4-7(5-2)6-3/h1-10,13-14H,(H,19,20)(H,21,22);4-6H2,1-3H3/t13-,14-;/m1./s1
InChIKeyFOCUNUZZYSKUFX-DTPOWOMPSA-N
XLogP0.20
TPSA134.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;triethylazanium?
The IUPAC name of (2R,3R)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;triethylazanium (CID 139083245) is (2R,3R)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;triethylazanium.
What is the SMILES notation for (2R,3R)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;triethylazanium?
The canonical SMILES for (2R,3R)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;triethylazanium is CC[NH+](CC)CC.O=C(O[C@@H](C(=O)[O-])[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of (2R,3R)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;triethylazanium?
The InChIKey is FOCUNUZZYSKUFX-DTPOWOMPSA-N. The full InChI is InChI=1S/C18H14O8.C6H15N/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-4-7(5-2)6-3/h1-10,13-14H,(H,19,20)(H,21,22);4-6H2,1-3H3/t13-,14-;/m1./s1.
What are the key properties of (2R,3R)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;triethylazanium?
(2R,3R)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;triethylazanium has a molecular weight of 459.50 g/mol, XLogP of 0.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;triethylazanium is sourced from PubChem (CID 139083245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).