About (2S)-6-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
(2S)-6-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (PubChem CID 508601) has the molecular formula C26H37N3O5S
and a molecular weight of 503.67 g/mol. Its IUPAC name is (2S)-6-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.
Molecular Properties
| Compound Name | (2S)-6-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid |
|---|
| PubChem CID | 508601 |
|---|
| Molecular Formula | C26H37N3O5S |
|---|
| Molecular Weight | 503.67 g/mol |
|---|
| Exact Mass | 503.25 |
|---|
| IUPAC Name | (2S)-6-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid |
|---|
| SMILES | Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)[C@@H](N)Cc2ccccc2)C(=O)O)cc1 |
|---|
| InChI | InChI=1S/C26H37N3O5S/c1-19(2)18-29(35(33,34)22-14-12-20(3)13-15-22)24(26(31)32)11-7-8-16-28-25(30)23(27)17-21-9-5-4-6-10-21/h4-6,9-10,12-15,19,23-24H,7-8,11,16-18,27H2,1-3H3,(H,28,30)(H,31,32)/t23-,24-/m0/s1 |
|---|
| InChIKey | DCNBOHVQLTUPPO-ZEQRLZLVSA-N |
|---|
| XLogP | 2.95 |
|---|
| TPSA | 129.80 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 14 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 503.67 |
| LogP ≤ 5 | 2.95 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze (2S)-6-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic 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)-6-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (CID 508601) is (2S)-6-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)[C@@H](N)Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-6-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The InChIKey is DCNBOHVQLTUPPO-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H37N3O5S/c1-19(2)18-29(35(33,34)22-14-12-20(3)13-15-22)24(26(31)32)11-7-8-16-28-25(30)23(27)17-21-9-5-4-6-10-21/h4-6,9-10,12-15,19,23-24H,7-8,11,16-18,27H2,1-3H3,(H,28,30)(H,31,32)/t23-,24-/m0/s1.
What are the key properties of (2S)-6-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
(2S)-6-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid has a molecular weight of 503.67 g/mol, XLogP of 2.95, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is sourced from PubChem (CID 508601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).