About [2-[(2-aminoacetyl)amino]-3-[2-(methylamino)acetyl]oxy-2-[[2-(methylamino)acetyl]oxymethyl]propyl] 2-(methylamino)acetate
[2-[(2-aminoacetyl)amino]-3-[2-(methylamino)acetyl]oxy-2-[[2-(methylamino)acetyl]oxymethyl]propyl] 2-(methylamino)acetate (PubChem CID 121432211) has the molecular formula C15H29N5O7
and a molecular weight of 391.43 g/mol. Its IUPAC name is [2-[(2-aminoacetyl)amino]-3-[2-(methylamino)acetyl]oxy-2-[[2-(methylamino)acetyl]oxymethyl]propyl] 2-(methylamino)acetate.
Molecular Properties
| Compound Name | [2-[(2-aminoacetyl)amino]-3-[2-(methylamino)acetyl]oxy-2-[[2-(methylamino)acetyl]oxymethyl]propyl] 2-(methylamino)acetate |
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| PubChem CID | 121432211 |
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| Molecular Formula | C15H29N5O7 |
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| Molecular Weight | 391.43 g/mol |
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| Exact Mass | 391.21 |
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| IUPAC Name | [2-[(2-aminoacetyl)amino]-3-[2-(methylamino)acetyl]oxy-2-[[2-(methylamino)acetyl]oxymethyl]propyl] 2-(methylamino)acetate |
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| SMILES | CNCC(=O)OCC(COC(=O)CNC)(COC(=O)CNC)NC(=O)CN |
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| InChI | InChI=1S/C15H29N5O7/c1-17-5-12(22)25-8-15(20-11(21)4-16,9-26-13(23)6-18-2)10-27-14(24)7-19-3/h17-19H,4-10,16H2,1-3H3,(H,20,21) |
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| InChIKey | ADOFJGOREKTTJI-UHFFFAOYSA-N |
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| XLogP | -3.91 |
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| TPSA | 170.11 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 391.43 |
| LogP ≤ 5 | -3.91 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[(2-aminoacetyl)amino]-3-[2-(methylamino)acetyl]oxy-2-[[2-(methylamino)acetyl]oxymethyl]propyl] 2-(methylamino)acetate?
The IUPAC name of [2-[(2-aminoacetyl)amino]-3-[2-(methylamino)acetyl]oxy-2-[[2-(methylamino)acetyl]oxymethyl]propyl] 2-(methylamino)acetate (CID 121432211) is [2-[(2-aminoacetyl)amino]-3-[2-(methylamino)acetyl]oxy-2-[[2-(methylamino)acetyl]oxymethyl]propyl] 2-(methylamino)acetate.
What is the SMILES notation for [2-[(2-aminoacetyl)amino]-3-[2-(methylamino)acetyl]oxy-2-[[2-(methylamino)acetyl]oxymethyl]propyl] 2-(methylamino)acetate?
The canonical SMILES for [2-[(2-aminoacetyl)amino]-3-[2-(methylamino)acetyl]oxy-2-[[2-(methylamino)acetyl]oxymethyl]propyl] 2-(methylamino)acetate is CNCC(=O)OCC(COC(=O)CNC)(COC(=O)CNC)NC(=O)CN.
What is the InChIKey of [2-[(2-aminoacetyl)amino]-3-[2-(methylamino)acetyl]oxy-2-[[2-(methylamino)acetyl]oxymethyl]propyl] 2-(methylamino)acetate?
The InChIKey is ADOFJGOREKTTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O7/c1-17-5-12(22)25-8-15(20-11(21)4-16,9-26-13(23)6-18-2)10-27-14(24)7-19-3/h17-19H,4-10,16H2,1-3H3,(H,20,21).
What are the key properties of [2-[(2-aminoacetyl)amino]-3-[2-(methylamino)acetyl]oxy-2-[[2-(methylamino)acetyl]oxymethyl]propyl] 2-(methylamino)acetate?
[2-[(2-aminoacetyl)amino]-3-[2-(methylamino)acetyl]oxy-2-[[2-(methylamino)acetyl]oxymethyl]propyl] 2-(methylamino)acetate has a molecular weight of 391.43 g/mol, XLogP of -3.91, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-aminoacetyl)amino]-3-[2-(methylamino)acetyl]oxy-2-[[2-(methylamino)acetyl]oxymethyl]propyl] 2-(methylamino)acetate is sourced from PubChem (CID 121432211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).