3-Carboxymethyl-6-Benzyl-2,5-Diketopiperazine
[CAS# 55102-13-1]

Identification

• Name: 3-Carboxymethyl-6-Benzyl-2,5-Diketopiperazine
• Synonyms: 2-[3,6-Dioxo-5-(Phenylmethyl)-2-Piperazinyl]Acetic Acid; 2-[5-(Benzyl)-3,6-Diketo-Piperazin-2-Yl]Acetic Acid; 2-[3,6-Dioxo-5-(Phenylmethyl)Piperazin-2-Yl]Ethanoic Acid
• Molecular Formula: C₁₃H₁₄N₂O₄
• Molecular Weight: 262.26
• CAS Registry Number: 55102-13-1
• SMILES: C1=CC=CC=C1CC2C(NC(CC(O)=O)C(N2)=O)=O
• InChI: 1S/C13H14N2O4/c16-11(17)7-10-13(19)14-9(12(18)15-10)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,19)(H,15,18)(H,16,17)
• InChIKey: VNHJXYUDIBQDDX-UHFFFAOYSA-N

Properties

• Density: 1.298g/cm³ (Cal.)
• Boiling point: 667.361°C at 760 mmHg (Cal.)
• Flash point: 357.407°C (Cal.)

References

• (1): Powers RA, Morandi F, Shoichet BK. Structure-based discovery of a novel, noncovalent inhibitor of AmpC beta-lactamase., Structure. 2002 Jul;10(7):1013-23