diethyl 2-(2-aminopropanoylamino)propanedioate;hydrochloride

C10H19ClN2O5 — CID 19837445

IUPACdiethyl 2-(2-aminopropanoylamino)propanedioate;hydrochloride
SMILESCCOC(=O)C(NC(=O)C(C)N)C(=O)OCC.Cl
InChIInChI=1S/C10H18N2O5.ClH/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);1H
InChIKeyZPDIHWPESBDBRL-UHFFFAOYSA-N
MW282.72 g/mol
LogP-0.63
Rot. Bonds6

About diethyl 2-(2-aminopropanoylamino)propanedioate;hydrochloride

diethyl 2-(2-aminopropanoylamino)propanedioate;hydrochloride (PubChem CID 19837445) has the molecular formula C10H19ClN2O5 and a molecular weight of 282.72 g/mol. Its IUPAC name is diethyl 2-(2-aminopropanoylamino)propanedioate;hydrochloride.

Molecular Properties

Compound Namediethyl 2-(2-aminopropanoylamino)propanedioate;hydrochloride
PubChem CID19837445
Molecular FormulaC10H19ClN2O5
Molecular Weight282.72 g/mol
Exact Mass282.10
IUPAC Namediethyl 2-(2-aminopropanoylamino)propanedioate;hydrochloride
SMILESCCOC(=O)C(NC(=O)C(C)N)C(=O)OCC.Cl
InChIInChI=1S/C10H18N2O5.ClH/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);1H
InChIKeyZPDIHWPESBDBRL-UHFFFAOYSA-N
XLogP-0.63
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 5-0.63
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;hydrochloride?
The IUPAC name of diethyl 2-(2-aminopropanoylamino)propanedioate;hydrochloride (CID 19837445) is diethyl 2-(2-aminopropanoylamino)propanedioate;hydrochloride.
What is the SMILES notation for diethyl 2-(2-aminopropanoylamino)propanedioate;hydrochloride?
The canonical SMILES for diethyl 2-(2-aminopropanoylamino)propanedioate;hydrochloride is CCOC(=O)C(NC(=O)C(C)N)C(=O)OCC.Cl.
What is the InChIKey of diethyl 2-(2-aminopropanoylamino)propanedioate;hydrochloride?
The InChIKey is ZPDIHWPESBDBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5.ClH/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);1H.
What are the key properties of diethyl 2-(2-aminopropanoylamino)propanedioate;hydrochloride?
diethyl 2-(2-aminopropanoylamino)propanedioate;hydrochloride has a molecular weight of 282.72 g/mol, XLogP of -0.63, 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;hydrochloride is sourced from PubChem (CID 19837445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).