About disodium;(2S)-2-(prop-2-enoylamino)butanedioate
disodium;(2S)-2-(prop-2-enoylamino)butanedioate (PubChem CID 21119611) has the molecular formula C7H7NNa2O5
and a molecular weight of 231.11 g/mol. Its IUPAC name is disodium;(2S)-2-(prop-2-enoylamino)butanedioate.
Molecular Properties
| Compound Name | disodium;(2S)-2-(prop-2-enoylamino)butanedioate |
|---|
| PubChem CID | 21119611 |
|---|
| Molecular Formula | C7H7NNa2O5 |
|---|
| Molecular Weight | 231.11 g/mol |
|---|
| Exact Mass | 231.01 |
|---|
| IUPAC Name | disodium;(2S)-2-(prop-2-enoylamino)butanedioate |
|---|
| SMILES | C=CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].[Na+].[Na+] |
|---|
| InChI | InChI=1S/C7H9NO5.2Na/c1-2-5(9)8-4(7(12)13)3-6(10)11;;/h2,4H,1,3H2,(H,8,9)(H,10,11)(H,12,13);;/q;2*+1/p-2/t4-;;/m0../s1 |
|---|
| InChIKey | BYPTTXMQZBFJBL-FHNDMYTFSA-L |
|---|
| XLogP | -9.44 |
|---|
| TPSA | 109.36 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 15 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 231.11 |
| LogP ≤ 5 | -9.44 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze disodium;(2S)-2-(prop-2-enoylamino)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 disodium;(2S)-2-(prop-2-enoylamino)butanedioate?
The IUPAC name of disodium;(2S)-2-(prop-2-enoylamino)butanedioate (CID 21119611) is disodium;(2S)-2-(prop-2-enoylamino)butanedioate.
What is the SMILES notation for disodium;(2S)-2-(prop-2-enoylamino)butanedioate?
The canonical SMILES for disodium;(2S)-2-(prop-2-enoylamino)butanedioate is C=CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2S)-2-(prop-2-enoylamino)butanedioate?
The InChIKey is BYPTTXMQZBFJBL-FHNDMYTFSA-L. The full InChI is InChI=1S/C7H9NO5.2Na/c1-2-5(9)8-4(7(12)13)3-6(10)11;;/h2,4H,1,3H2,(H,8,9)(H,10,11)(H,12,13);;/q;2*+1/p-2/t4-;;/m0../s1.
What are the key properties of disodium;(2S)-2-(prop-2-enoylamino)butanedioate?
disodium;(2S)-2-(prop-2-enoylamino)butanedioate has a molecular weight of 231.11 g/mol, XLogP of -9.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-2-(prop-2-enoylamino)butanedioate is sourced from PubChem (CID 21119611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).