diethyl 2-(2-aminopropanoylamino)propanedioate

C10H18N2O5 — CID 19837446

IUPACdiethyl 2-(2-aminopropanoylamino)propanedioate
SMILESCCOC(=O)C(NC(=O)C(C)N)C(=O)OCC
InChIInChI=1S/C10H18N2O5/c1-4-16-9(14)7(10(15)17-5-2)12-8(13)6(3)11/h6-7H,4-5,11H2,1-3H3,(H,12,13)
InChIKeyLUHRPXODTSCUES-UHFFFAOYSA-N
MW246.26 g/mol
LogP-1.06
Rot. Bonds6

About diethyl 2-(2-aminopropanoylamino)propanedioate

diethyl 2-(2-aminopropanoylamino)propanedioate (PubChem CID 19837446) has the molecular formula C10H18N2O5 and a molecular weight of 246.26 g/mol. Its IUPAC name is diethyl 2-(2-aminopropanoylamino)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-aminopropanoylamino)propanedioate
PubChem CID19837446
Molecular FormulaC10H18N2O5
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Namediethyl 2-(2-aminopropanoylamino)propanedioate
SMILESCCOC(=O)C(NC(=O)C(C)N)C(=O)OCC
InChIInChI=1S/C10H18N2O5/c1-4-16-9(14)7(10(15)17-5-2)12-8(13)6(3)11/h6-7H,4-5,11H2,1-3H3,(H,12,13)
InChIKeyLUHRPXODTSCUES-UHFFFAOYSA-N
XLogP-1.06
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-1.06
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-aminopropanoylamino)propanedioate?
The IUPAC name of diethyl 2-(2-aminopropanoylamino)propanedioate (CID 19837446) is diethyl 2-(2-aminopropanoylamino)propanedioate.
What is the SMILES notation for diethyl 2-(2-aminopropanoylamino)propanedioate?
The canonical SMILES for diethyl 2-(2-aminopropanoylamino)propanedioate is CCOC(=O)C(NC(=O)C(C)N)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-aminopropanoylamino)propanedioate?
The InChIKey is LUHRPXODTSCUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5/c1-4-16-9(14)7(10(15)17-5-2)12-8(13)6(3)11/h6-7H,4-5,11H2,1-3H3,(H,12,13).
What are the key properties of diethyl 2-(2-aminopropanoylamino)propanedioate?
diethyl 2-(2-aminopropanoylamino)propanedioate has a molecular weight of 246.26 g/mol, XLogP of -1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-aminopropanoylamino)propanedioate is sourced from PubChem (CID 19837446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).