2-[2-[[carboxy-(2-hydroxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2,2-dihydroxyethyl)amino]-2-(2-hydroxyphenyl)acetic acid

C22H26N2O10 — CID 126597451

About 2-[2-[[carboxy-(2-hydroxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2,2-dihydroxyethyl)amino]-2-(2-hydroxyphenyl)acetic acid

2-[2-[[carboxy-(2-hydroxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2,2-dihydroxyethyl)amino]-2-(2-hydroxyphenyl)acetic acid (PubChem CID 126597451) has the molecular formula C22H26N2O10 and a molecular weight of 478.45 g/mol. Its IUPAC name is 2-[2-[[carboxy-(2-hydroxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2,2-dihydroxyethyl)amino]-2-(2-hydroxyphenyl)acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[carboxy-(2-hydroxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2,2-dihydroxyethyl)amino]-2-(2-hydroxyphenyl)acetic acid
• PubChem CID: 126597451
• Molecular Formula: C22H26N2O10
• Molecular Weight: 478.45 g/mol
• Exact Mass: 478.16
• IUPAC Name: 2-[2-[[carboxy-(2-hydroxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2,2-dihydroxyethyl)amino]-2-(2-hydroxyphenyl)acetic acid
• SMILES: O=C(O)CN(CCN(CC(O)O)C(C(=O)O)c1ccccc1O)C(C(=O)O)c1ccccc1O
• InChI: InChI=1S/C22H26N2O10/c25-15-7-3-1-5-13(15)19(21(31)32)23(11-17(27)28)9-10-24(12-18(29)30)20(22(33)34)14-6-2-4-8-16(14)26/h1-8,17,19-20,25-28H,9-12H2,(H,29,30)(H,31,32)(H,33,34)
• InChIKey: QZJNTGANKUIBSN-UHFFFAOYSA-N
• XLogP: 0.05
• TPSA: 199.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.45
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[carboxy-(2-hydroxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2,2-dihydroxyethyl)amino]-2-(2-hydroxyphenyl)acetic acid?

The IUPAC name of 2-[2-[[carboxy-(2-hydroxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2,2-dihydroxyethyl)amino]-2-(2-hydroxyphenyl)acetic acid (CID 126597451) is 2-[2-[[carboxy-(2-hydroxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2,2-dihydroxyethyl)amino]-2-(2-hydroxyphenyl)acetic acid.

What is the SMILES notation for 2-[2-[[carboxy-(2-hydroxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2,2-dihydroxyethyl)amino]-2-(2-hydroxyphenyl)acetic acid?

The canonical SMILES for 2-[2-[[carboxy-(2-hydroxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2,2-dihydroxyethyl)amino]-2-(2-hydroxyphenyl)acetic acid is O=C(O)CN(CCN(CC(O)O)C(C(=O)O)c1ccccc1O)C(C(=O)O)c1ccccc1O.

What is the InChIKey of 2-[2-[[carboxy-(2-hydroxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2,2-dihydroxyethyl)amino]-2-(2-hydroxyphenyl)acetic acid?

The InChIKey is QZJNTGANKUIBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O10/c25-15-7-3-1-5-13(15)19(21(31)32)23(11-17(27)28)9-10-24(12-18(29)30)20(22(33)34)14-6-2-4-8-16(14)26/h1-8,17,19-20,25-28H,9-12H2,(H,29,30)(H,31,32)(H,33,34).

What are the key properties of 2-[2-[[carboxy-(2-hydroxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2,2-dihydroxyethyl)amino]-2-(2-hydroxyphenyl)acetic acid?

2-[2-[[carboxy-(2-hydroxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2,2-dihydroxyethyl)amino]-2-(2-hydroxyphenyl)acetic acid has a molecular weight of 478.45 g/mol, XLogP of 0.05, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[carboxy-(2-hydroxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2,2-dihydroxyethyl)amino]-2-(2-hydroxyphenyl)acetic acid is sourced from PubChem (CID 126597451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).