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

C9H17ClN2O5 — CID 19837443

IUPACdiethyl 2-[(2-aminoacetyl)amino]propanedioate;hydrochloride
SMILESCCOC(=O)C(NC(=O)CN)C(=O)OCC.Cl
InChIInChI=1S/C9H16N2O5.ClH/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);1H
InChIKeyNISGHTRPZFQYLP-UHFFFAOYSA-N
MW268.70 g/mol
LogP-1.02
Rot. Bonds6

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

diethyl 2-[(2-aminoacetyl)amino]propanedioate;hydrochloride (PubChem CID 19837443) has the molecular formula C9H17ClN2O5 and a molecular weight of 268.70 g/mol. Its IUPAC name is diethyl 2-[(2-aminoacetyl)amino]propanedioate;hydrochloride.

Molecular Properties

Compound Namediethyl 2-[(2-aminoacetyl)amino]propanedioate;hydrochloride
PubChem CID19837443
Molecular FormulaC9H17ClN2O5
Molecular Weight268.70 g/mol
Exact Mass268.08
IUPAC Namediethyl 2-[(2-aminoacetyl)amino]propanedioate;hydrochloride
SMILESCCOC(=O)C(NC(=O)CN)C(=O)OCC.Cl
InChIInChI=1S/C9H16N2O5.ClH/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);1H
InChIKeyNISGHTRPZFQYLP-UHFFFAOYSA-N
XLogP-1.02
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 5-1.02
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;hydrochloride?
The IUPAC name of diethyl 2-[(2-aminoacetyl)amino]propanedioate;hydrochloride (CID 19837443) is diethyl 2-[(2-aminoacetyl)amino]propanedioate;hydrochloride.
What is the SMILES notation for diethyl 2-[(2-aminoacetyl)amino]propanedioate;hydrochloride?
The canonical SMILES for diethyl 2-[(2-aminoacetyl)amino]propanedioate;hydrochloride is CCOC(=O)C(NC(=O)CN)C(=O)OCC.Cl.
What is the InChIKey of diethyl 2-[(2-aminoacetyl)amino]propanedioate;hydrochloride?
The InChIKey is NISGHTRPZFQYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5.ClH/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);1H.
What are the key properties of diethyl 2-[(2-aminoacetyl)amino]propanedioate;hydrochloride?
diethyl 2-[(2-aminoacetyl)amino]propanedioate;hydrochloride has a molecular weight of 268.70 g/mol, XLogP of -1.02, 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;hydrochloride is sourced from PubChem (CID 19837443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).