dimethyl 2-(propanoylamino)butanedioate

C9H15NO5 — CID 20616547

IUPACdimethyl 2-(propanoylamino)butanedioate
SMILESCCC(=O)NC(CC(=O)OC)C(=O)OC
InChIInChI=1S/C9H15NO5/c1-4-7(11)10-6(9(13)15-3)5-8(12)14-2/h6H,4-5H2,1-3H3,(H,10,11)
InChIKeyLWEOBCNQSDUTHQ-UHFFFAOYSA-N
MW217.22 g/mol
LogP-0.38
Rot. Bonds5

About dimethyl 2-(propanoylamino)butanedioate

dimethyl 2-(propanoylamino)butanedioate (PubChem CID 20616547) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is dimethyl 2-(propanoylamino)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(propanoylamino)butanedioate
PubChem CID20616547
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Namedimethyl 2-(propanoylamino)butanedioate
SMILESCCC(=O)NC(CC(=O)OC)C(=O)OC
InChIInChI=1S/C9H15NO5/c1-4-7(11)10-6(9(13)15-3)5-8(12)14-2/h6H,4-5H2,1-3H3,(H,10,11)
InChIKeyLWEOBCNQSDUTHQ-UHFFFAOYSA-N
XLogP-0.38
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze dimethyl 2-(propanoylamino)butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(propanoylamino)butanedioate?
The IUPAC name of dimethyl 2-(propanoylamino)butanedioate (CID 20616547) is dimethyl 2-(propanoylamino)butanedioate.
What is the SMILES notation for dimethyl 2-(propanoylamino)butanedioate?
The canonical SMILES for dimethyl 2-(propanoylamino)butanedioate is CCC(=O)NC(CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(propanoylamino)butanedioate?
The InChIKey is LWEOBCNQSDUTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5/c1-4-7(11)10-6(9(13)15-3)5-8(12)14-2/h6H,4-5H2,1-3H3,(H,10,11).
What are the key properties of dimethyl 2-(propanoylamino)butanedioate?
dimethyl 2-(propanoylamino)butanedioate has a molecular weight of 217.22 g/mol, XLogP of -0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(propanoylamino)butanedioate is sourced from PubChem (CID 20616547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).