3-[(3,5-dioxopiperazine-1-carbonyl)-ethylamino]butanoic acid

C11H17N3O5 — CID 66062224

IUPAC3-[(3,5-dioxopiperazine-1-carbonyl)-ethylamino]butanoic acid
SMILESCCN(C(=O)N1CC(=O)NC(=O)C1)C(C)CC(=O)O
InChIInChI=1S/C11H17N3O5/c1-3-14(7(2)4-10(17)18)11(19)13-5-8(15)12-9(16)6-13/h7H,3-6H2,1-2H3,(H,17,18)(H,12,15,16)
InChIKeyRICHJIMBACQNRP-UHFFFAOYSA-N
MW271.27 g/mol
LogP-0.75
Rot. Bonds4

About 3-[(3,5-dioxopiperazine-1-carbonyl)-ethylamino]butanoic acid

3-[(3,5-dioxopiperazine-1-carbonyl)-ethylamino]butanoic acid (PubChem CID 66062224) has the molecular formula C11H17N3O5 and a molecular weight of 271.27 g/mol. Its IUPAC name is 3-[(3,5-dioxopiperazine-1-carbonyl)-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(3,5-dioxopiperazine-1-carbonyl)-ethylamino]butanoic acid
PubChem CID66062224
Molecular FormulaC11H17N3O5
Molecular Weight271.27 g/mol
Exact Mass271.12
IUPAC Name3-[(3,5-dioxopiperazine-1-carbonyl)-ethylamino]butanoic acid
SMILESCCN(C(=O)N1CC(=O)NC(=O)C1)C(C)CC(=O)O
InChIInChI=1S/C11H17N3O5/c1-3-14(7(2)4-10(17)18)11(19)13-5-8(15)12-9(16)6-13/h7H,3-6H2,1-2H3,(H,17,18)(H,12,15,16)
InChIKeyRICHJIMBACQNRP-UHFFFAOYSA-N
XLogP-0.75
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dioxopiperazine-1-carbonyl)-ethylamino]butanoic acid?
The IUPAC name of 3-[(3,5-dioxopiperazine-1-carbonyl)-ethylamino]butanoic acid (CID 66062224) is 3-[(3,5-dioxopiperazine-1-carbonyl)-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(3,5-dioxopiperazine-1-carbonyl)-ethylamino]butanoic acid?
The canonical SMILES for 3-[(3,5-dioxopiperazine-1-carbonyl)-ethylamino]butanoic acid is CCN(C(=O)N1CC(=O)NC(=O)C1)C(C)CC(=O)O.
What is the InChIKey of 3-[(3,5-dioxopiperazine-1-carbonyl)-ethylamino]butanoic acid?
The InChIKey is RICHJIMBACQNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5/c1-3-14(7(2)4-10(17)18)11(19)13-5-8(15)12-9(16)6-13/h7H,3-6H2,1-2H3,(H,17,18)(H,12,15,16).
What are the key properties of 3-[(3,5-dioxopiperazine-1-carbonyl)-ethylamino]butanoic acid?
3-[(3,5-dioxopiperazine-1-carbonyl)-ethylamino]butanoic acid has a molecular weight of 271.27 g/mol, XLogP of -0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dioxopiperazine-1-carbonyl)-ethylamino]butanoic acid is sourced from PubChem (CID 66062224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).