About disodium;(2S)-4-methyl-2-(1-oxidododecylideneamino)pentanoate
disodium;(2S)-4-methyl-2-(1-oxidododecylideneamino)pentanoate (PubChem CID 89052369) has the molecular formula C18H33NNa2O3
and a molecular weight of 357.45 g/mol. Its IUPAC name is disodium;(2S)-4-methyl-2-(1-oxidododecylideneamino)pentanoate.
Molecular Properties
| Compound Name | disodium;(2S)-4-methyl-2-(1-oxidododecylideneamino)pentanoate |
|---|
| PubChem CID | 89052369 |
|---|
| Molecular Formula | C18H33NNa2O3 |
|---|
| Molecular Weight | 357.45 g/mol |
|---|
| Exact Mass | 357.23 |
|---|
| IUPAC Name | disodium;(2S)-4-methyl-2-(1-oxidododecylideneamino)pentanoate |
|---|
| SMILES | CCCCCCCCCCC/C([O-])=N/[C@@H](CC(C)C)C(=O)[O-].[Na+].[Na+] |
|---|
| InChI | InChI=1S/C18H35NO3.2Na/c1-4-5-6-7-8-9-10-11-12-13-17(20)19-16(18(21)22)14-15(2)3;;/h15-16H,4-14H2,1-3H3,(H,19,20)(H,21,22);;/q;2*+1/p-2/t16-;;/m0../s1 |
|---|
| InChIKey | VPYJGPLWBSLSIS-SQKCAUCHSA-L |
|---|
| XLogP | -3.16 |
|---|
| TPSA | 75.55 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 14 |
|---|
| Heavy Atoms | 24 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 357.45 |
| LogP ≤ 5 | -3.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|
Analyze disodium;(2S)-4-methyl-2-(1-oxidododecylideneamino)pentanoate 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)-4-methyl-2-(1-oxidododecylideneamino)pentanoate?
The IUPAC name of disodium;(2S)-4-methyl-2-(1-oxidododecylideneamino)pentanoate (CID 89052369) is disodium;(2S)-4-methyl-2-(1-oxidododecylideneamino)pentanoate.
What is the SMILES notation for disodium;(2S)-4-methyl-2-(1-oxidododecylideneamino)pentanoate?
The canonical SMILES for disodium;(2S)-4-methyl-2-(1-oxidododecylideneamino)pentanoate is CCCCCCCCCCC/C([O-])=N/[C@@H](CC(C)C)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2S)-4-methyl-2-(1-oxidododecylideneamino)pentanoate?
The InChIKey is VPYJGPLWBSLSIS-SQKCAUCHSA-L. The full InChI is InChI=1S/C18H35NO3.2Na/c1-4-5-6-7-8-9-10-11-12-13-17(20)19-16(18(21)22)14-15(2)3;;/h15-16H,4-14H2,1-3H3,(H,19,20)(H,21,22);;/q;2*+1/p-2/t16-;;/m0../s1.
What are the key properties of disodium;(2S)-4-methyl-2-(1-oxidododecylideneamino)pentanoate?
disodium;(2S)-4-methyl-2-(1-oxidododecylideneamino)pentanoate has a molecular weight of 357.45 g/mol, XLogP of -3.16, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-4-methyl-2-(1-oxidododecylideneamino)pentanoate is sourced from PubChem (CID 89052369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).