About (3S)-3-(6-chloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
(3S)-3-(6-chloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 10527580) has the molecular formula C22H31ClN4O4
and a molecular weight of 450.97 g/mol. Its IUPAC name is (3S)-3-(6-chloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.
Molecular Properties
| Compound Name | (3S)-3-(6-chloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid |
|---|
| PubChem CID | 10527580 |
|---|
| Molecular Formula | C22H31ClN4O4 |
|---|
| Molecular Weight | 450.97 g/mol |
|---|
| Exact Mass | 450.20 |
|---|
| IUPAC Name | (3S)-3-(6-chloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid |
|---|
| SMILES | O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccc(Cl)nc1 |
|---|
| InChI | InChI=1S/C22H31ClN4O4/c23-19-5-4-16(13-25-19)18(12-21(29)30)26-22(31)17-2-1-11-27(14-17)20(28)6-3-15-7-9-24-10-8-15/h4-5,13,15,17-18,24H,1-3,6-12,14H2,(H,26,31)(H,29,30)/t17-,18+/m1/s1 |
|---|
| InChIKey | AQNSLCJLLMFYBT-MSOLQXFVSA-N |
|---|
| XLogP | 2.39 |
|---|
| TPSA | 111.63 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 31 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 450.97 |
| LogP ≤ 5 | 2.39 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|
Analyze (3S)-3-(6-chloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic 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 (3S)-3-(6-chloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(6-chloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 10527580) is (3S)-3-(6-chloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(6-chloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(6-chloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccc(Cl)nc1.
What is the InChIKey of (3S)-3-(6-chloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is AQNSLCJLLMFYBT-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H31ClN4O4/c23-19-5-4-16(13-25-19)18(12-21(29)30)26-22(31)17-2-1-11-27(14-17)20(28)6-3-15-7-9-24-10-8-15/h4-5,13,15,17-18,24H,1-3,6-12,14H2,(H,26,31)(H,29,30)/t17-,18+/m1/s1.
What are the key properties of (3S)-3-(6-chloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
(3S)-3-(6-chloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 450.97 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(6-chloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10527580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).