About (2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
(2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid (PubChem CID 118243634) has the molecular formula C20H27FN2O7
and a molecular weight of 426.44 g/mol. Its IUPAC name is (2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid.
Molecular Properties
| Compound Name | (2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid |
|---|
| PubChem CID | 118243634 |
|---|
| Molecular Formula | C20H27FN2O7 |
|---|
| Molecular Weight | 426.44 g/mol |
|---|
| Exact Mass | 426.18 |
|---|
| IUPAC Name | (2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid |
|---|
| SMILES | N[C@@H](CCC(=O)N1C[C@H](OCc2ccc(COCCF)cc2)C[C@H]1C(=O)O)C(=O)O |
|---|
| InChI | InChI=1S/C20H27FN2O7/c21-7-8-29-11-13-1-3-14(4-2-13)12-30-15-9-17(20(27)28)23(10-15)18(24)6-5-16(22)19(25)26/h1-4,15-17H,5-12,22H2,(H,25,26)(H,27,28)/t15-,16+,17+/m1/s1 |
|---|
| InChIKey | LUBNVAZURIMSFS-IKGGRYGDSA-N |
|---|
| XLogP | 0.94 |
|---|
| TPSA | 139.39 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 30 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 426.44 |
| LogP ≤ 5 | 0.94 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze (2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic 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,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid (CID 118243634) is (2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid is N[C@@H](CCC(=O)N1C[C@H](OCc2ccc(COCCF)cc2)C[C@H]1C(=O)O)C(=O)O.
What is the InChIKey of (2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?
The InChIKey is LUBNVAZURIMSFS-IKGGRYGDSA-N. The full InChI is InChI=1S/C20H27FN2O7/c21-7-8-29-11-13-1-3-14(4-2-13)12-30-15-9-17(20(27)28)23(10-15)18(24)6-5-16(22)19(25)26/h1-4,15-17H,5-12,22H2,(H,25,26)(H,27,28)/t15-,16+,17+/m1/s1.
What are the key properties of (2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid has a molecular weight of 426.44 g/mol, XLogP of 0.94, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118243634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).