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

C23H18N2O7 — CID 3462284

IUPAC2,3-dibenzoyloxy-4-oxo-4-(pyridin-4-ylamino)butanoic acid
SMILESO=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)Nc1ccncc1)c1ccccc1
InChIInChI=1S/C23H18N2O7/c26-20(25-17-11-13-24-14-12-17)18(31-22(29)15-7-3-1-4-8-15)19(21(27)28)32-23(30)16-9-5-2-6-10-16/h1-14,18-19H,(H,27,28)(H,24,25,26)
InChIKeyDUGJNAUXOYHNSK-UHFFFAOYSA-N
MW434.40 g/mol
LogP2.56
Rot. Bonds8

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

2,3-dibenzoyloxy-4-oxo-4-(pyridin-4-ylamino)butanoic acid (PubChem CID 3462284) has the molecular formula C23H18N2O7 and a molecular weight of 434.40 g/mol. Its IUPAC name is 2,3-dibenzoyloxy-4-oxo-4-(pyridin-4-ylamino)butanoic acid.

Molecular Properties

Compound Name2,3-dibenzoyloxy-4-oxo-4-(pyridin-4-ylamino)butanoic acid
PubChem CID3462284
Molecular FormulaC23H18N2O7
Molecular Weight434.40 g/mol
Exact Mass434.11
IUPAC Name2,3-dibenzoyloxy-4-oxo-4-(pyridin-4-ylamino)butanoic acid
SMILESO=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)Nc1ccncc1)c1ccccc1
InChIInChI=1S/C23H18N2O7/c26-20(25-17-11-13-24-14-12-17)18(31-22(29)15-7-3-1-4-8-15)19(21(27)28)32-23(30)16-9-5-2-6-10-16/h1-14,18-19H,(H,27,28)(H,24,25,26)
InChIKeyDUGJNAUXOYHNSK-UHFFFAOYSA-N
XLogP2.56
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 52.56
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-4-ylamino)butanoic acid?
The IUPAC name of 2,3-dibenzoyloxy-4-oxo-4-(pyridin-4-ylamino)butanoic acid (CID 3462284) is 2,3-dibenzoyloxy-4-oxo-4-(pyridin-4-ylamino)butanoic acid.
What is the SMILES notation for 2,3-dibenzoyloxy-4-oxo-4-(pyridin-4-ylamino)butanoic acid?
The canonical SMILES for 2,3-dibenzoyloxy-4-oxo-4-(pyridin-4-ylamino)butanoic acid is O=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)Nc1ccncc1)c1ccccc1.
What is the InChIKey of 2,3-dibenzoyloxy-4-oxo-4-(pyridin-4-ylamino)butanoic acid?
The InChIKey is DUGJNAUXOYHNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O7/c26-20(25-17-11-13-24-14-12-17)18(31-22(29)15-7-3-1-4-8-15)19(21(27)28)32-23(30)16-9-5-2-6-10-16/h1-14,18-19H,(H,27,28)(H,24,25,26).
What are the key properties of 2,3-dibenzoyloxy-4-oxo-4-(pyridin-4-ylamino)butanoic acid?
2,3-dibenzoyloxy-4-oxo-4-(pyridin-4-ylamino)butanoic acid has a molecular weight of 434.40 g/mol, XLogP of 2.56, 8 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-4-ylamino)butanoic acid is sourced from PubChem (CID 3462284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).