diethyl 2-[[2-(propanoylamino)acetyl]amino]propanedioate

C12H20N2O6 — CID 15053737

IUPACdiethyl 2-[[2-(propanoylamino)acetyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)CNC(=O)CC)C(=O)OCC
InChIInChI=1S/C12H20N2O6/c1-4-8(15)13-7-9(16)14-10(11(17)19-5-2)12(18)20-6-3/h10H,4-7H2,1-3H3,(H,13,15)(H,14,16)
InChIKeyBRDIBNRSCOVKIK-UHFFFAOYSA-N
MW288.30 g/mol
LogP-0.88
Rot. Bonds8

About diethyl 2-[[2-(propanoylamino)acetyl]amino]propanedioate

diethyl 2-[[2-(propanoylamino)acetyl]amino]propanedioate (PubChem CID 15053737) has the molecular formula C12H20N2O6 and a molecular weight of 288.30 g/mol. Its IUPAC name is diethyl 2-[[2-(propanoylamino)acetyl]amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-(propanoylamino)acetyl]amino]propanedioate
PubChem CID15053737
Molecular FormulaC12H20N2O6
Molecular Weight288.30 g/mol
Exact Mass288.13
IUPAC Namediethyl 2-[[2-(propanoylamino)acetyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)CNC(=O)CC)C(=O)OCC
InChIInChI=1S/C12H20N2O6/c1-4-8(15)13-7-9(16)14-10(11(17)19-5-2)12(18)20-6-3/h10H,4-7H2,1-3H3,(H,13,15)(H,14,16)
InChIKeyBRDIBNRSCOVKIK-UHFFFAOYSA-N
XLogP-0.88
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-(propanoylamino)acetyl]amino]propanedioate?
The IUPAC name of diethyl 2-[[2-(propanoylamino)acetyl]amino]propanedioate (CID 15053737) is diethyl 2-[[2-(propanoylamino)acetyl]amino]propanedioate.
What is the SMILES notation for diethyl 2-[[2-(propanoylamino)acetyl]amino]propanedioate?
The canonical SMILES for diethyl 2-[[2-(propanoylamino)acetyl]amino]propanedioate is CCOC(=O)C(NC(=O)CNC(=O)CC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[2-(propanoylamino)acetyl]amino]propanedioate?
The InChIKey is BRDIBNRSCOVKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O6/c1-4-8(15)13-7-9(16)14-10(11(17)19-5-2)12(18)20-6-3/h10H,4-7H2,1-3H3,(H,13,15)(H,14,16).
What are the key properties of diethyl 2-[[2-(propanoylamino)acetyl]amino]propanedioate?
diethyl 2-[[2-(propanoylamino)acetyl]amino]propanedioate has a molecular weight of 288.30 g/mol, XLogP of -0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-(propanoylamino)acetyl]amino]propanedioate is sourced from PubChem (CID 15053737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).