About 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]acetic acid
2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]acetic acid (PubChem CID 11092704) has the molecular formula C20H30N4O11S
and a molecular weight of 534.54 g/mol. Its IUPAC name is 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]acetic acid |
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| PubChem CID | 11092704 |
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| Molecular Formula | C20H30N4O11S |
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| Molecular Weight | 534.54 g/mol |
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| Exact Mass | 534.16 |
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| IUPAC Name | 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]acetic acid |
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| SMILES | NS(=O)(=O)c1ccccc1NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O |
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| InChI | InChI=1S/C20H30N4O11S/c21-36(32,33)16-4-2-1-3-15(16)22-17(25)11-23(12-18(26)27)5-7-34-9-10-35-8-6-24(13-19(28)29)14-20(30)31/h1-4H,5-14H2,(H,22,25)(H,26,27)(H,28,29)(H,30,31)(H2,21,32,33) |
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| InChIKey | NRXFSELYAGCFBQ-UHFFFAOYSA-N |
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| XLogP | -1.84 |
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| TPSA | 226.10 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 534.54 |
| LogP ≤ 5 | -1.84 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]acetic acid (CID 11092704) is 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]acetic acid is NS(=O)(=O)c1ccccc1NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]acetic acid?
The InChIKey is NRXFSELYAGCFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O11S/c21-36(32,33)16-4-2-1-3-15(16)22-17(25)11-23(12-18(26)27)5-7-34-9-10-35-8-6-24(13-19(28)29)14-20(30)31/h1-4H,5-14H2,(H,22,25)(H,26,27)(H,28,29)(H,30,31)(H2,21,32,33).
What are the key properties of 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]acetic acid?
2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]acetic acid has a molecular weight of 534.54 g/mol, XLogP of -1.84, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]acetic acid is sourced from PubChem (CID 11092704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).