2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-2-methylbutanoic acid

C12H18N2O5 — CID 79792951

IUPAC2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)CCN1C(=O)CCC1=O)C(=O)O
InChIInChI=1S/C12H18N2O5/c1-3-12(2,11(18)19)13-8(15)6-7-14-9(16)4-5-10(14)17/h3-7H2,1-2H3,(H,13,15)(H,18,19)
InChIKeyBBODKKXTBDKVJY-UHFFFAOYSA-N
MW270.28 g/mol
LogP-0.10
Rot. Bonds6

About 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-2-methylbutanoic acid

2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-2-methylbutanoic acid (PubChem CID 79792951) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-2-methylbutanoic acid
PubChem CID79792951
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)CCN1C(=O)CCC1=O)C(=O)O
InChIInChI=1S/C12H18N2O5/c1-3-12(2,11(18)19)13-8(15)6-7-14-9(16)4-5-10(14)17/h3-7H2,1-2H3,(H,13,15)(H,18,19)
InChIKeyBBODKKXTBDKVJY-UHFFFAOYSA-N
XLogP-0.10
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 5-0.10
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 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-2-methylbutanoic acid (CID 79792951) is 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-2-methylbutanoic acid is CCC(C)(NC(=O)CCN1C(=O)CCC1=O)C(=O)O.
What is the InChIKey of 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-2-methylbutanoic acid?
The InChIKey is BBODKKXTBDKVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-3-12(2,11(18)19)13-8(15)6-7-14-9(16)4-5-10(14)17/h3-7H2,1-2H3,(H,13,15)(H,18,19).
What are the key properties of 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-2-methylbutanoic acid?
2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-2-methylbutanoic acid has a molecular weight of 270.28 g/mol, XLogP of -0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 79792951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).