2,3-dibenzoyloxy-4-(benzylamino)-4-oxobutanoic acid

C25H21NO7 — CID 2830498

IUPAC2,3-dibenzoyloxy-4-(benzylamino)-4-oxobutanoic acid
SMILESO=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C25H21NO7/c27-22(26-16-17-10-4-1-5-11-17)20(32-24(30)18-12-6-2-7-13-18)21(23(28)29)33-25(31)19-14-8-3-9-15-19/h1-15,20-21H,16H2,(H,26,27)(H,28,29)
InChIKeyOCAWQFIVEVCIOW-UHFFFAOYSA-N
MW447.44 g/mol
LogP2.84
Rot. Bonds9

About 2,3-dibenzoyloxy-4-(benzylamino)-4-oxobutanoic acid

2,3-dibenzoyloxy-4-(benzylamino)-4-oxobutanoic acid (PubChem CID 2830498) has the molecular formula C25H21NO7 and a molecular weight of 447.44 g/mol. Its IUPAC name is 2,3-dibenzoyloxy-4-(benzylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-dibenzoyloxy-4-(benzylamino)-4-oxobutanoic acid
PubChem CID2830498
Molecular FormulaC25H21NO7
Molecular Weight447.44 g/mol
Exact Mass447.13
IUPAC Name2,3-dibenzoyloxy-4-(benzylamino)-4-oxobutanoic acid
SMILESO=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C25H21NO7/c27-22(26-16-17-10-4-1-5-11-17)20(32-24(30)18-12-6-2-7-13-18)21(23(28)29)33-25(31)19-14-8-3-9-15-19/h1-15,20-21H,16H2,(H,26,27)(H,28,29)
InChIKeyOCAWQFIVEVCIOW-UHFFFAOYSA-N
XLogP2.84
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibenzoyloxy-4-(benzylamino)-4-oxobutanoic acid?
The IUPAC name of 2,3-dibenzoyloxy-4-(benzylamino)-4-oxobutanoic acid (CID 2830498) is 2,3-dibenzoyloxy-4-(benzylamino)-4-oxobutanoic acid.
What is the SMILES notation for 2,3-dibenzoyloxy-4-(benzylamino)-4-oxobutanoic acid?
The canonical SMILES for 2,3-dibenzoyloxy-4-(benzylamino)-4-oxobutanoic acid is O=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)NCc1ccccc1)c1ccccc1.
What is the InChIKey of 2,3-dibenzoyloxy-4-(benzylamino)-4-oxobutanoic acid?
The InChIKey is OCAWQFIVEVCIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO7/c27-22(26-16-17-10-4-1-5-11-17)20(32-24(30)18-12-6-2-7-13-18)21(23(28)29)33-25(31)19-14-8-3-9-15-19/h1-15,20-21H,16H2,(H,26,27)(H,28,29).
What are the key properties of 2,3-dibenzoyloxy-4-(benzylamino)-4-oxobutanoic acid?
2,3-dibenzoyloxy-4-(benzylamino)-4-oxobutanoic acid has a molecular weight of 447.44 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibenzoyloxy-4-(benzylamino)-4-oxobutanoic acid is sourced from PubChem (CID 2830498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).