diethyl 2-acetamidopropanedioate;diethyl 2-aminopropanedioate;hydrochloride

C16H29ClN2O9 — CID 159088657

IUPACdiethyl 2-acetamidopropanedioate;diethyl 2-aminopropanedioate;hydrochloride
SMILESCCOC(=O)C(N)C(=O)OCC.CCOC(=O)C(NC(C)=O)C(=O)OCC.Cl
InChIInChI=1S/C9H15NO5.C7H13NO4.ClH/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2;1-3-11-6(9)5(8)7(10)12-4-2;/h7H,4-5H2,1-3H3,(H,10,11);5H,3-4,8H2,1-2H3;1H
InChIKeyKBTVUGFJMOXEBN-UHFFFAOYSA-N
MW428.87 g/mol
LogP-0.52
Rot. Bonds9

About diethyl 2-acetamidopropanedioate;diethyl 2-aminopropanedioate;hydrochloride

diethyl 2-acetamidopropanedioate;diethyl 2-aminopropanedioate;hydrochloride (PubChem CID 159088657) has the molecular formula C16H29ClN2O9 and a molecular weight of 428.87 g/mol. Its IUPAC name is diethyl 2-acetamidopropanedioate;diethyl 2-aminopropanedioate;hydrochloride.

Molecular Properties

Compound Namediethyl 2-acetamidopropanedioate;diethyl 2-aminopropanedioate;hydrochloride
PubChem CID159088657
Molecular FormulaC16H29ClN2O9
Molecular Weight428.87 g/mol
Exact Mass428.16
IUPAC Namediethyl 2-acetamidopropanedioate;diethyl 2-aminopropanedioate;hydrochloride
SMILESCCOC(=O)C(N)C(=O)OCC.CCOC(=O)C(NC(C)=O)C(=O)OCC.Cl
InChIInChI=1S/C9H15NO5.C7H13NO4.ClH/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2;1-3-11-6(9)5(8)7(10)12-4-2;/h7H,4-5H2,1-3H3,(H,10,11);5H,3-4,8H2,1-2H3;1H
InChIKeyKBTVUGFJMOXEBN-UHFFFAOYSA-N
XLogP-0.52
TPSA160.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-acetamido-4-bromo-3-oxobutanoate
CID 15137540
ethyl (2R)-2-acetamido-4,4,4-trichloro-3-oxobutanoate
CID 2313183
diethyl 2-(4-aminopentanoylamino)propanedioate;hydrochloride
CID 120559501
ethyl 2-acetamido-4-acetylsulfanyl-3-oxobutanoate
CID 22175064
ethyl (2S)-2-acetamidopropanoate
CID 11805045
diethyl 2-(butanoylamino)propanedioate
CID 13130446
ethyl 2-acetamido-2-chloroacetate
CID 44557246
diethyl 2-(2-aminopentanoylamino)propanedioate
CID 119275264
ethene;ethyl 2-amino-3-oxobutanoate
CID 88717522
ethyl 2-(hydroxyamino)-3-oxobutanoate
CID 57252315
diethyl 2-(2,2-dimethylpropanoylamino)propanedioate
CID 43423034
ethyl 2-acetamido-2-(methylamino)acetate
CID 14860687

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamidopropanedioate;diethyl 2-aminopropanedioate;hydrochloride?
The IUPAC name of diethyl 2-acetamidopropanedioate;diethyl 2-aminopropanedioate;hydrochloride (CID 159088657) is diethyl 2-acetamidopropanedioate;diethyl 2-aminopropanedioate;hydrochloride.
What is the SMILES notation for diethyl 2-acetamidopropanedioate;diethyl 2-aminopropanedioate;hydrochloride?
The canonical SMILES for diethyl 2-acetamidopropanedioate;diethyl 2-aminopropanedioate;hydrochloride is CCOC(=O)C(N)C(=O)OCC.CCOC(=O)C(NC(C)=O)C(=O)OCC.Cl.
What is the InChIKey of diethyl 2-acetamidopropanedioate;diethyl 2-aminopropanedioate;hydrochloride?
The InChIKey is KBTVUGFJMOXEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5.C7H13NO4.ClH/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2;1-3-11-6(9)5(8)7(10)12-4-2;/h7H,4-5H2,1-3H3,(H,10,11);5H,3-4,8H2,1-2H3;1H.
What are the key properties of diethyl 2-acetamidopropanedioate;diethyl 2-aminopropanedioate;hydrochloride?
diethyl 2-acetamidopropanedioate;diethyl 2-aminopropanedioate;hydrochloride has a molecular weight of 428.87 g/mol, XLogP of -0.52, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamidopropanedioate;diethyl 2-aminopropanedioate;hydrochloride is sourced from PubChem (CID 159088657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).