2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-2-methylpentanoic acid

C13H21N3O5 — CID 66068985

IUPAC2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)N1CC(=O)NC(=O)C1CC)C(=O)O
InChIInChI=1S/C13H21N3O5/c1-4-6-13(3,11(19)20)15-12(21)16-7-9(17)14-10(18)8(16)5-2/h8H,4-7H2,1-3H3,(H,15,21)(H,19,20)(H,14,17,18)
InChIKeyIGKFMFCLRUMESB-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.08
Rot. Bonds5

About 2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-2-methylpentanoic acid

2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-2-methylpentanoic acid (PubChem CID 66068985) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-2-methylpentanoic acid
PubChem CID66068985
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Name2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)N1CC(=O)NC(=O)C1CC)C(=O)O
InChIInChI=1S/C13H21N3O5/c1-4-6-13(3,11(19)20)15-12(21)16-7-9(17)14-10(18)8(16)5-2/h8H,4-7H2,1-3H3,(H,15,21)(H,19,20)(H,14,17,18)
InChIKeyIGKFMFCLRUMESB-UHFFFAOYSA-N
XLogP0.08
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.08
H-Bond Donors ≤ 53
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 2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-2-methylpentanoic acid?
The IUPAC name of 2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-2-methylpentanoic acid (CID 66068985) is 2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-2-methylpentanoic acid?
The canonical SMILES for 2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-2-methylpentanoic acid is CCCC(C)(NC(=O)N1CC(=O)NC(=O)C1CC)C(=O)O.
What is the InChIKey of 2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-2-methylpentanoic acid?
The InChIKey is IGKFMFCLRUMESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5/c1-4-6-13(3,11(19)20)15-12(21)16-7-9(17)14-10(18)8(16)5-2/h8H,4-7H2,1-3H3,(H,15,21)(H,19,20)(H,14,17,18).
What are the key properties of 2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-2-methylpentanoic acid?
2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-2-methylpentanoic acid has a molecular weight of 299.33 g/mol, XLogP of 0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-2-methylpentanoic acid is sourced from PubChem (CID 66068985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).