[methyl(4-oxobutanoyl)amino] 3-(2-ethoxyethylamino)propanoate

C12H22N2O5 — CID 162740365

IUPAC[methyl(4-oxobutanoyl)amino] 3-(2-ethoxyethylamino)propanoate
SMILESCCOCCNCCC(=O)ON(C)C(=O)CCC=O
InChIInChI=1S/C12H22N2O5/c1-3-18-10-8-13-7-6-12(17)19-14(2)11(16)5-4-9-15/h9,13H,3-8,10H2,1-2H3
InChIKeySSZGXSOTEFZFRZ-UHFFFAOYSA-N
MW274.32 g/mol
LogP-0.10
Rot. Bonds10

About [methyl(4-oxobutanoyl)amino] 3-(2-ethoxyethylamino)propanoate

[methyl(4-oxobutanoyl)amino] 3-(2-ethoxyethylamino)propanoate (PubChem CID 162740365) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is [methyl(4-oxobutanoyl)amino] 3-(2-ethoxyethylamino)propanoate.

Molecular Properties

Compound Name[methyl(4-oxobutanoyl)amino] 3-(2-ethoxyethylamino)propanoate
PubChem CID162740365
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name[methyl(4-oxobutanoyl)amino] 3-(2-ethoxyethylamino)propanoate
SMILESCCOCCNCCC(=O)ON(C)C(=O)CCC=O
InChIInChI=1S/C12H22N2O5/c1-3-18-10-8-13-7-6-12(17)19-14(2)11(16)5-4-9-15/h9,13H,3-8,10H2,1-2H3
InChIKeySSZGXSOTEFZFRZ-UHFFFAOYSA-N
XLogP-0.10
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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] 3-(2-ethoxyethylamino)propanoate?
The IUPAC name of [methyl(4-oxobutanoyl)amino] 3-(2-ethoxyethylamino)propanoate (CID 162740365) is [methyl(4-oxobutanoyl)amino] 3-(2-ethoxyethylamino)propanoate.
What is the SMILES notation for [methyl(4-oxobutanoyl)amino] 3-(2-ethoxyethylamino)propanoate?
The canonical SMILES for [methyl(4-oxobutanoyl)amino] 3-(2-ethoxyethylamino)propanoate is CCOCCNCCC(=O)ON(C)C(=O)CCC=O.
What is the InChIKey of [methyl(4-oxobutanoyl)amino] 3-(2-ethoxyethylamino)propanoate?
The InChIKey is SSZGXSOTEFZFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-3-18-10-8-13-7-6-12(17)19-14(2)11(16)5-4-9-15/h9,13H,3-8,10H2,1-2H3.
What are the key properties of [methyl(4-oxobutanoyl)amino] 3-(2-ethoxyethylamino)propanoate?
[methyl(4-oxobutanoyl)amino] 3-(2-ethoxyethylamino)propanoate has a molecular weight of 274.32 g/mol, XLogP of -0.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(4-oxobutanoyl)amino] 3-(2-ethoxyethylamino)propanoate is sourced from PubChem (CID 162740365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).