About propan-2-yl 2-[[[5-[[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]methyl]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate
propan-2-yl 2-[[[5-[[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]methyl]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate (PubChem CID 174078807) has the molecular formula C22H33N4O6P
and a molecular weight of 480.50 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-[[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]methyl]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate.
Molecular Properties
| Compound Name | propan-2-yl 2-[[[5-[[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]methyl]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate |
|---|
| PubChem CID | 174078807 |
|---|
| Molecular Formula | C22H33N4O6P |
|---|
| Molecular Weight | 480.50 g/mol |
|---|
| Exact Mass | 480.21 |
|---|
| IUPAC Name | propan-2-yl 2-[[[5-[[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]methyl]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate |
|---|
| SMILES | [H]/N=C(/C=C\N(C)CC1CCC(COP(NCC(=O)OC(C)C)Oc2ccccc2)O1)NC=O |
|---|
| InChI | InChI=1S/C22H33N4O6P/c1-17(2)30-22(28)13-25-33(32-18-7-5-4-6-8-18)29-15-20-10-9-19(31-20)14-26(3)12-11-21(23)24-16-27/h4-8,11-12,16-17,19-20,25H,9-10,13-15H2,1-3H3,(H2,23,24,27)/b12-11- |
|---|
| InChIKey | QYVHFYSOHSGLRV-QXMHVHEDSA-N |
|---|
| XLogP | 2.57 |
|---|
| TPSA | 122.21 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 14 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 480.50 |
| LogP ≤ 5 | 2.57 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Analyze propan-2-yl 2-[[[5-[[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]methyl]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate 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 propan-2-yl 2-[[[5-[[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]methyl]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate?
The IUPAC name of propan-2-yl 2-[[[5-[[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]methyl]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate (CID 174078807) is propan-2-yl 2-[[[5-[[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]methyl]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate.
What is the SMILES notation for propan-2-yl 2-[[[5-[[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]methyl]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate?
The canonical SMILES for propan-2-yl 2-[[[5-[[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]methyl]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate is [H]/N=C(/C=C\N(C)CC1CCC(COP(NCC(=O)OC(C)C)Oc2ccccc2)O1)NC=O.
What is the InChIKey of propan-2-yl 2-[[[5-[[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]methyl]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate?
The InChIKey is QYVHFYSOHSGLRV-QXMHVHEDSA-N. The full InChI is InChI=1S/C22H33N4O6P/c1-17(2)30-22(28)13-25-33(32-18-7-5-4-6-8-18)29-15-20-10-9-19(31-20)14-26(3)12-11-21(23)24-16-27/h4-8,11-12,16-17,19-20,25H,9-10,13-15H2,1-3H3,(H2,23,24,27)/b12-11-.
What are the key properties of propan-2-yl 2-[[[5-[[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]methyl]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate?
propan-2-yl 2-[[[5-[[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]methyl]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate has a molecular weight of 480.50 g/mol, XLogP of 2.57, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[[5-[[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]methyl]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate is sourced from PubChem (CID 174078807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).