3-Carboxymethyl-6-benzyl-2,5-diketopiperazine

C13H14N2O4 — CID 119494

IUPAC2-(5-benzyl-3,6-dioxopiperazin-2-yl)acetic acid
SMILESC1=CC=C(C=C1)CC2C(=O)NC(C(=O)N2)CC(=O)O
InChIInChI=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)
InChIKeyVNHJXYUDIBQDDX-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.20
Rot. Bonds4

About 3-Carboxymethyl-6-benzyl-2,5-diketopiperazine

3-Carboxymethyl-6-benzyl-2,5-diketopiperazine (PubChem CID 119494) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-(5-benzyl-3,6-dioxopiperazin-2-yl)acetic acid.

Molecular Properties

Compound Name3-Carboxymethyl-6-benzyl-2,5-diketopiperazine
PubChem CID119494
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name2-(5-benzyl-3,6-dioxopiperazin-2-yl)acetic acid
SMILESC1=CC=C(C=C1)CC2C(=O)NC(C(=O)N2)CC(=O)O
InChIInChI=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)
InChIKeyVNHJXYUDIBQDDX-UHFFFAOYSA-N
XLogP0.20
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity377

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-Carboxymethyl-6-benzyl-2,5-diketopiperazine?
The IUPAC name of 3-Carboxymethyl-6-benzyl-2,5-diketopiperazine (CID 119494) is 2-(5-benzyl-3,6-dioxopiperazin-2-yl)acetic acid.
What is the SMILES notation for 3-Carboxymethyl-6-benzyl-2,5-diketopiperazine?
The canonical SMILES for 3-Carboxymethyl-6-benzyl-2,5-diketopiperazine is C1=CC=C(C=C1)CC2C(=O)NC(C(=O)N2)CC(=O)O.
What is the InChIKey of 3-Carboxymethyl-6-benzyl-2,5-diketopiperazine?
The InChIKey is VNHJXYUDIBQDDX-UHFFFAOYSA-N. The full InChI is 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).
What are the key properties of 3-Carboxymethyl-6-benzyl-2,5-diketopiperazine?
3-Carboxymethyl-6-benzyl-2,5-diketopiperazine has a molecular weight of 262.26 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Carboxymethyl-6-benzyl-2,5-diketopiperazine is sourced from PubChem (CID 119494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).