diethyl 2-[(2-aminoacetyl)amino]propanedioate

C9H16N2O5 — CID 15053736

IUPACdiethyl 2-[(2-aminoacetyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)CN)C(=O)OCC
InChIInChI=1S/C9H16N2O5/c1-3-15-8(13)7(9(14)16-4-2)11-6(12)5-10/h7H,3-5,10H2,1-2H3,(H,11,12)
InChIKeyUDUAGQWLJWQUJU-UHFFFAOYSA-N
MW232.24 g/mol
LogP-1.44
Rot. Bonds6

About diethyl 2-[(2-aminoacetyl)amino]propanedioate

diethyl 2-[(2-aminoacetyl)amino]propanedioate (PubChem CID 15053736) has the molecular formula C9H16N2O5 and a molecular weight of 232.24 g/mol. Its IUPAC name is diethyl 2-[(2-aminoacetyl)amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-aminoacetyl)amino]propanedioate
PubChem CID15053736
Molecular FormulaC9H16N2O5
Molecular Weight232.24 g/mol
Exact Mass232.11
IUPAC Namediethyl 2-[(2-aminoacetyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)CN)C(=O)OCC
InChIInChI=1S/C9H16N2O5/c1-3-15-8(13)7(9(14)16-4-2)11-6(12)5-10/h7H,3-5,10H2,1-2H3,(H,11,12)
InChIKeyUDUAGQWLJWQUJU-UHFFFAOYSA-N
XLogP-1.44
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 5-1.44
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-aminoacetyl)amino]propanedioate?
The IUPAC name of diethyl 2-[(2-aminoacetyl)amino]propanedioate (CID 15053736) is diethyl 2-[(2-aminoacetyl)amino]propanedioate.
What is the SMILES notation for diethyl 2-[(2-aminoacetyl)amino]propanedioate?
The canonical SMILES for diethyl 2-[(2-aminoacetyl)amino]propanedioate is CCOC(=O)C(NC(=O)CN)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-aminoacetyl)amino]propanedioate?
The InChIKey is UDUAGQWLJWQUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5/c1-3-15-8(13)7(9(14)16-4-2)11-6(12)5-10/h7H,3-5,10H2,1-2H3,(H,11,12).
What are the key properties of diethyl 2-[(2-aminoacetyl)amino]propanedioate?
diethyl 2-[(2-aminoacetyl)amino]propanedioate has a molecular weight of 232.24 g/mol, XLogP of -1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-aminoacetyl)amino]propanedioate is sourced from PubChem (CID 15053736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).