2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid

C24H20N2O7 — CID 5170803

IUPAC2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid
SMILESO=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)NCc1ccccn1)c1ccccc1
InChIInChI=1S/C24H20N2O7/c27-21(26-15-18-13-7-8-14-25-18)19(32-23(30)16-9-3-1-4-10-16)20(22(28)29)33-24(31)17-11-5-2-6-12-17/h1-14,19-20H,15H2,(H,26,27)(H,28,29)
InChIKeyQWMTYAMJYIDTKU-UHFFFAOYSA-N
MW448.43 g/mol
LogP2.23
Rot. Bonds9

About 2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid

2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid (PubChem CID 5170803) has the molecular formula C24H20N2O7 and a molecular weight of 448.43 g/mol. Its IUPAC name is 2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid
PubChem CID5170803
Molecular FormulaC24H20N2O7
Molecular Weight448.43 g/mol
Exact Mass448.13
IUPAC Name2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid
SMILESO=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)NCc1ccccn1)c1ccccc1
InChIInChI=1S/C24H20N2O7/c27-21(26-15-18-13-7-8-14-25-18)19(32-23(30)16-9-3-1-4-10-16)20(22(28)29)33-24(31)17-11-5-2-6-12-17/h1-14,19-20H,15H2,(H,26,27)(H,28,29)
InChIKeyQWMTYAMJYIDTKU-UHFFFAOYSA-N
XLogP2.23
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid?
The IUPAC name of 2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid (CID 5170803) is 2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid.
What is the SMILES notation for 2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid?
The canonical SMILES for 2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid is O=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)NCc1ccccn1)c1ccccc1.
What is the InChIKey of 2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid?
The InChIKey is QWMTYAMJYIDTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O7/c27-21(26-15-18-13-7-8-14-25-18)19(32-23(30)16-9-3-1-4-10-16)20(22(28)29)33-24(31)17-11-5-2-6-12-17/h1-14,19-20H,15H2,(H,26,27)(H,28,29).
What are the key properties of 2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid?
2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid has a molecular weight of 448.43 g/mol, XLogP of 2.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid is sourced from PubChem (CID 5170803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).