About 2-[2-[carboxymethyl-[4-[carboxymethyl-[2-[carboxymethyl(2-oxoethyl)amino]ethyl]amino]butyl]amino]ethyl-ethylamino]acetic acid
2-[2-[carboxymethyl-[4-[carboxymethyl-[2-[carboxymethyl(2-oxoethyl)amino]ethyl]amino]butyl]amino]ethyl-ethylamino]acetic acid (PubChem CID 87858127) has the molecular formula C20H36N4O9
and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[4-[carboxymethyl-[2-[carboxymethyl(2-oxoethyl)amino]ethyl]amino]butyl]amino]ethyl-ethylamino]acetic acid.
Molecular Properties
| Compound Name | 2-[2-[carboxymethyl-[4-[carboxymethyl-[2-[carboxymethyl(2-oxoethyl)amino]ethyl]amino]butyl]amino]ethyl-ethylamino]acetic acid |
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| PubChem CID | 87858127 |
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| Molecular Formula | C20H36N4O9 |
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| Molecular Weight | 476.53 g/mol |
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| Exact Mass | 476.25 |
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| IUPAC Name | 2-[2-[carboxymethyl-[4-[carboxymethyl-[2-[carboxymethyl(2-oxoethyl)amino]ethyl]amino]butyl]amino]ethyl-ethylamino]acetic acid |
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| SMILES | CCN(CCN(CCCCN(CCN(CC=O)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O |
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| InChI | InChI=1S/C20H36N4O9/c1-2-21(13-17(26)27)7-8-22(14-18(28)29)5-3-4-6-23(15-19(30)31)9-10-24(11-12-25)16-20(32)33/h12H,2-11,13-16H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H,32,33) |
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| InChIKey | CFRTVKXDTKXZAT-UHFFFAOYSA-N |
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| XLogP | -1.47 |
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| TPSA | 179.23 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 22 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 476.53 |
| LogP ≤ 5 | -1.47 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[carboxymethyl-[4-[carboxymethyl-[2-[carboxymethyl(2-oxoethyl)amino]ethyl]amino]butyl]amino]ethyl-ethylamino]acetic acid?
The IUPAC name of 2-[2-[carboxymethyl-[4-[carboxymethyl-[2-[carboxymethyl(2-oxoethyl)amino]ethyl]amino]butyl]amino]ethyl-ethylamino]acetic acid (CID 87858127) is 2-[2-[carboxymethyl-[4-[carboxymethyl-[2-[carboxymethyl(2-oxoethyl)amino]ethyl]amino]butyl]amino]ethyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[2-[carboxymethyl-[4-[carboxymethyl-[2-[carboxymethyl(2-oxoethyl)amino]ethyl]amino]butyl]amino]ethyl-ethylamino]acetic acid?
The canonical SMILES for 2-[2-[carboxymethyl-[4-[carboxymethyl-[2-[carboxymethyl(2-oxoethyl)amino]ethyl]amino]butyl]amino]ethyl-ethylamino]acetic acid is CCN(CCN(CCCCN(CCN(CC=O)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[carboxymethyl-[4-[carboxymethyl-[2-[carboxymethyl(2-oxoethyl)amino]ethyl]amino]butyl]amino]ethyl-ethylamino]acetic acid?
The InChIKey is CFRTVKXDTKXZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O9/c1-2-21(13-17(26)27)7-8-22(14-18(28)29)5-3-4-6-23(15-19(30)31)9-10-24(11-12-25)16-20(32)33/h12H,2-11,13-16H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 2-[2-[carboxymethyl-[4-[carboxymethyl-[2-[carboxymethyl(2-oxoethyl)amino]ethyl]amino]butyl]amino]ethyl-ethylamino]acetic acid?
2-[2-[carboxymethyl-[4-[carboxymethyl-[2-[carboxymethyl(2-oxoethyl)amino]ethyl]amino]butyl]amino]ethyl-ethylamino]acetic acid has a molecular weight of 476.53 g/mol, XLogP of -1.47, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl-[4-[carboxymethyl-[2-[carboxymethyl(2-oxoethyl)amino]ethyl]amino]butyl]amino]ethyl-ethylamino]acetic acid is sourced from PubChem (CID 87858127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).