About (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
(2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 10601417) has the molecular formula C21H27N2O5P
and a molecular weight of 418.43 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid |
|---|
| PubChem CID | 10601417 |
|---|
| Molecular Formula | C21H27N2O5P |
|---|
| Molecular Weight | 418.43 g/mol |
|---|
| Exact Mass | 418.17 |
|---|
| IUPAC Name | (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid |
|---|
| SMILES | C[C@H](N)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O |
|---|
| InChI | InChI=1S/C21H27N2O5P/c1-15(22)29(27,28)14-18(12-16-8-4-2-5-9-16)20(24)23-19(21(25)26)13-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14,22H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,18-,19+/m1/s1 |
|---|
| InChIKey | MMWNOZXGYRPSCJ-LZQZEXGQSA-N |
|---|
| XLogP | 2.23 |
|---|
| TPSA | 129.72 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 29 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 418.43 |
| LogP ≤ 5 | 2.23 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Analyze (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid 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 (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (CID 10601417) is (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is C[C@H](N)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is MMWNOZXGYRPSCJ-LZQZEXGQSA-N. The full InChI is InChI=1S/C21H27N2O5P/c1-15(22)29(27,28)14-18(12-16-8-4-2-5-9-16)20(24)23-19(21(25)26)13-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14,22H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,18-,19+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 418.43 g/mol, XLogP of 2.23, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10601417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).