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

C11H17ClN2O6 — CID 15053734

IUPACdiethyl 2-[[2-[(2-chloroacetyl)amino]acetyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)CNC(=O)CCl)C(=O)OCC
InChIInChI=1S/C11H17ClN2O6/c1-3-19-10(17)9(11(18)20-4-2)14-8(16)6-13-7(15)5-12/h9H,3-6H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyHXEGYATTXWNGPS-UHFFFAOYSA-N
MW308.72 g/mol
LogP-1.05
Rot. Bonds8

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

diethyl 2-[[2-[(2-chloroacetyl)amino]acetyl]amino]propanedioate (PubChem CID 15053734) has the molecular formula C11H17ClN2O6 and a molecular weight of 308.72 g/mol. Its IUPAC name is diethyl 2-[[2-[(2-chloroacetyl)amino]acetyl]amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-[(2-chloroacetyl)amino]acetyl]amino]propanedioate
PubChem CID15053734
Molecular FormulaC11H17ClN2O6
Molecular Weight308.72 g/mol
Exact Mass308.08
IUPAC Namediethyl 2-[[2-[(2-chloroacetyl)amino]acetyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)CNC(=O)CCl)C(=O)OCC
InChIInChI=1S/C11H17ClN2O6/c1-3-19-10(17)9(11(18)20-4-2)14-8(16)6-13-7(15)5-12/h9H,3-6H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyHXEGYATTXWNGPS-UHFFFAOYSA-N
XLogP-1.05
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(butanoylamino)propanedioate
CID 13130446
diethyl 2-[(3-ethoxy-3-oxopropanoyl)amino]propanedioate
CID 568364
ethyl 2-[(2-chloroacetyl)amino]pentanoate
CID 176548507
diethyl 2-(4-aminopentanoylamino)propanedioate;hydrochloride
CID 120559501
diethyl 2-[[2-(2,6-dichlorophenyl)acetyl]amino]propanedioate
CID 17435918
diethyl 2-[(2-chloroacetyl)amino]butanedioate
CID 78069321
diethyl 2-(2,2-dimethylpropanoylamino)propanedioate
CID 43423034
dimethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate
CID 46833858
2-[(2-chloroacetyl)amino]acetamide
CID 28605345
ethyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetate
CID 7020070
diethyl 2-(2-propylpentanoylamino)propanedioate
CID 82989756
2-chloro-N-(2,2-diethoxyethyl)acetamide
CID 12663166

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-[(2-chloroacetyl)amino]acetyl]amino]propanedioate?
The IUPAC name of diethyl 2-[[2-[(2-chloroacetyl)amino]acetyl]amino]propanedioate (CID 15053734) is diethyl 2-[[2-[(2-chloroacetyl)amino]acetyl]amino]propanedioate.
What is the SMILES notation for diethyl 2-[[2-[(2-chloroacetyl)amino]acetyl]amino]propanedioate?
The canonical SMILES for diethyl 2-[[2-[(2-chloroacetyl)amino]acetyl]amino]propanedioate is CCOC(=O)C(NC(=O)CNC(=O)CCl)C(=O)OCC.
What is the InChIKey of diethyl 2-[[2-[(2-chloroacetyl)amino]acetyl]amino]propanedioate?
The InChIKey is HXEGYATTXWNGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O6/c1-3-19-10(17)9(11(18)20-4-2)14-8(16)6-13-7(15)5-12/h9H,3-6H2,1-2H3,(H,13,15)(H,14,16).
What are the key properties of diethyl 2-[[2-[(2-chloroacetyl)amino]acetyl]amino]propanedioate?
diethyl 2-[[2-[(2-chloroacetyl)amino]acetyl]amino]propanedioate has a molecular weight of 308.72 g/mol, XLogP of -1.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-[(2-chloroacetyl)amino]acetyl]amino]propanedioate is sourced from PubChem (CID 15053734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).