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

C12H19N3O5 — CID 66067830

IUPAC3-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-methylbutanoic acid
SMILESCCC1C(=O)NC(=O)CN1C(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C12H19N3O5/c1-4-7-10(19)13-8(16)6-15(7)11(20)14-12(2,3)5-9(17)18/h7H,4-6H2,1-3H3,(H,14,20)(H,17,18)(H,13,16,19)
InChIKeyBXYKTAIYUJXCLS-UHFFFAOYSA-N
MW285.30 g/mol
LogP-0.31
Rot. Bonds4

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

3-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 66067830) has the molecular formula C12H19N3O5 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-methylbutanoic acid
PubChem CID66067830
Molecular FormulaC12H19N3O5
Molecular Weight285.30 g/mol
Exact Mass285.13
IUPAC Name3-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-methylbutanoic acid
SMILESCCC1C(=O)NC(=O)CN1C(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C12H19N3O5/c1-4-7-10(19)13-8(16)6-15(7)11(20)14-12(2,3)5-9(17)18/h7H,4-6H2,1-3H3,(H,14,20)(H,17,18)(H,13,16,19)
InChIKeyBXYKTAIYUJXCLS-UHFFFAOYSA-N
XLogP-0.31
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-0.31
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 3-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-methylbutanoic acid (CID 66067830) is 3-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-methylbutanoic acid is CCC1C(=O)NC(=O)CN1C(=O)NC(C)(C)CC(=O)O.
What is the InChIKey of 3-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is BXYKTAIYUJXCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5/c1-4-7-10(19)13-8(16)6-15(7)11(20)14-12(2,3)5-9(17)18/h7H,4-6H2,1-3H3,(H,14,20)(H,17,18)(H,13,16,19).
What are the key properties of 3-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-methylbutanoic acid?
3-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 285.30 g/mol, XLogP of -0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 66067830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).