About (2S)-2-[3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propanoylamino]-3-(3-methylimidazol-4-yl)propanoic acid
(2S)-2-[3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propanoylamino]-3-(3-methylimidazol-4-yl)propanoic acid (PubChem CID 53492412) has the molecular formula C14H23N7O4
and a molecular weight of 353.38 g/mol. Its IUPAC name is (2S)-2-[3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propanoylamino]-3-(3-methylimidazol-4-yl)propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propanoylamino]-3-(3-methylimidazol-4-yl)propanoic acid |
|---|
| PubChem CID | 53492412 |
|---|
| Molecular Formula | C14H23N7O4 |
|---|
| Molecular Weight | 353.38 g/mol |
|---|
| Exact Mass | 353.18 |
|---|
| IUPAC Name | (2S)-2-[3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propanoylamino]-3-(3-methylimidazol-4-yl)propanoic acid |
|---|
| SMILES | [H]/N=C(\N)N(C)CC(=O)NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O |
|---|
| InChI | InChI=1S/C14H23N7O4/c1-20(14(15)16)7-12(23)18-4-3-11(22)19-10(13(24)25)5-9-6-17-8-21(9)2/h6,8,10H,3-5,7H2,1-2H3,(H3,15,16)(H,18,23)(H,19,22)(H,24,25)/t10-/m0/s1 |
|---|
| InChIKey | OEEMWKDNEYOAOW-JTQLQIEISA-N |
|---|
| XLogP | -2.14 |
|---|
| TPSA | 166.43 Ų |
|---|
| H-Bond Donors | 5 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 25 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 353.38 |
| LogP ≤ 5 | -2.14 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|
Analyze (2S)-2-[3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propanoylamino]-3-(3-methylimidazol-4-yl)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 (2S)-2-[3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propanoylamino]-3-(3-methylimidazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-[3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propanoylamino]-3-(3-methylimidazol-4-yl)propanoic acid (CID 53492412) is (2S)-2-[3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propanoylamino]-3-(3-methylimidazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propanoylamino]-3-(3-methylimidazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-[3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propanoylamino]-3-(3-methylimidazol-4-yl)propanoic acid is [H]/N=C(\N)N(C)CC(=O)NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O.
What is the InChIKey of (2S)-2-[3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propanoylamino]-3-(3-methylimidazol-4-yl)propanoic acid?
The InChIKey is OEEMWKDNEYOAOW-JTQLQIEISA-N. The full InChI is InChI=1S/C14H23N7O4/c1-20(14(15)16)7-12(23)18-4-3-11(22)19-10(13(24)25)5-9-6-17-8-21(9)2/h6,8,10H,3-5,7H2,1-2H3,(H3,15,16)(H,18,23)(H,19,22)(H,24,25)/t10-/m0/s1.
What are the key properties of (2S)-2-[3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propanoylamino]-3-(3-methylimidazol-4-yl)propanoic acid?
(2S)-2-[3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propanoylamino]-3-(3-methylimidazol-4-yl)propanoic acid has a molecular weight of 353.38 g/mol, XLogP of -2.14, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propanoylamino]-3-(3-methylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 53492412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).