[methyl(4-oxobutanoyl)amino] propanoate

C8H13NO4 — CID 142408895

IUPAC[methyl(4-oxobutanoyl)amino] propanoate
SMILESCCC(=O)ON(C)C(=O)CCC=O
InChIInChI=1S/C8H13NO4/c1-3-8(12)13-9(2)7(11)5-4-6-10/h6H,3-5H2,1-2H3
InChIKeyHBTRYTKRJZLMBM-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.29
Rot. Bonds4

About [methyl(4-oxobutanoyl)amino] propanoate

[methyl(4-oxobutanoyl)amino] propanoate (PubChem CID 142408895) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is [methyl(4-oxobutanoyl)amino] propanoate.

Molecular Properties

Compound Name[methyl(4-oxobutanoyl)amino] propanoate
PubChem CID142408895
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name[methyl(4-oxobutanoyl)amino] propanoate
SMILESCCC(=O)ON(C)C(=O)CCC=O
InChIInChI=1S/C8H13NO4/c1-3-8(12)13-9(2)7(11)5-4-6-10/h6H,3-5H2,1-2H3
InChIKeyHBTRYTKRJZLMBM-UHFFFAOYSA-N
XLogP0.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [methyl(4-oxobutanoyl)amino] propanoate?
The IUPAC name of [methyl(4-oxobutanoyl)amino] propanoate (CID 142408895) is [methyl(4-oxobutanoyl)amino] propanoate.
What is the SMILES notation for [methyl(4-oxobutanoyl)amino] propanoate?
The canonical SMILES for [methyl(4-oxobutanoyl)amino] propanoate is CCC(=O)ON(C)C(=O)CCC=O.
What is the InChIKey of [methyl(4-oxobutanoyl)amino] propanoate?
The InChIKey is HBTRYTKRJZLMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-3-8(12)13-9(2)7(11)5-4-6-10/h6H,3-5H2,1-2H3.
What are the key properties of [methyl(4-oxobutanoyl)amino] propanoate?
[methyl(4-oxobutanoyl)amino] propanoate has a molecular weight of 187.19 g/mol, XLogP of 0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(4-oxobutanoyl)amino] propanoate is sourced from PubChem (CID 142408895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).