2-[[2-[(3,5-dioxopiperazine-1-carbonyl)amino]acetyl]amino]acetic acid

C9H12N4O6 — CID 66063387

IUPAC2-[[2-[(3,5-dioxopiperazine-1-carbonyl)amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)N1CC(=O)NC(=O)C1
InChIInChI=1S/C9H12N4O6/c14-5(10-2-8(17)18)1-11-9(19)13-3-6(15)12-7(16)4-13/h1-4H2,(H,10,14)(H,11,19)(H,17,18)(H,12,15,16)
InChIKeyVBZVEJUIOUBHQB-UHFFFAOYSA-N
MW272.22 g/mol
LogP-3.14
Rot. Bonds4

About 2-[[2-[(3,5-dioxopiperazine-1-carbonyl)amino]acetyl]amino]acetic acid

2-[[2-[(3,5-dioxopiperazine-1-carbonyl)amino]acetyl]amino]acetic acid (PubChem CID 66063387) has the molecular formula C9H12N4O6 and a molecular weight of 272.22 g/mol. Its IUPAC name is 2-[[2-[(3,5-dioxopiperazine-1-carbonyl)amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(3,5-dioxopiperazine-1-carbonyl)amino]acetyl]amino]acetic acid
PubChem CID66063387
Molecular FormulaC9H12N4O6
Molecular Weight272.22 g/mol
Exact Mass272.08
IUPAC Name2-[[2-[(3,5-dioxopiperazine-1-carbonyl)amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)N1CC(=O)NC(=O)C1
InChIInChI=1S/C9H12N4O6/c14-5(10-2-8(17)18)1-11-9(19)13-3-6(15)12-7(16)4-13/h1-4H2,(H,10,14)(H,11,19)(H,17,18)(H,12,15,16)
InChIKeyVBZVEJUIOUBHQB-UHFFFAOYSA-N
XLogP-3.14
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 5-3.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3,5-dioxopiperazine-1-carbonyl)amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(3,5-dioxopiperazine-1-carbonyl)amino]acetyl]amino]acetic acid (CID 66063387) is 2-[[2-[(3,5-dioxopiperazine-1-carbonyl)amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(3,5-dioxopiperazine-1-carbonyl)amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(3,5-dioxopiperazine-1-carbonyl)amino]acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)N1CC(=O)NC(=O)C1.
What is the InChIKey of 2-[[2-[(3,5-dioxopiperazine-1-carbonyl)amino]acetyl]amino]acetic acid?
The InChIKey is VBZVEJUIOUBHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O6/c14-5(10-2-8(17)18)1-11-9(19)13-3-6(15)12-7(16)4-13/h1-4H2,(H,10,14)(H,11,19)(H,17,18)(H,12,15,16).
What are the key properties of 2-[[2-[(3,5-dioxopiperazine-1-carbonyl)amino]acetyl]amino]acetic acid?
2-[[2-[(3,5-dioxopiperazine-1-carbonyl)amino]acetyl]amino]acetic acid has a molecular weight of 272.22 g/mol, XLogP of -3.14, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3,5-dioxopiperazine-1-carbonyl)amino]acetyl]amino]acetic acid is sourced from PubChem (CID 66063387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).