2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(tridecylamino)ethyl]amino]ethyl]amino]acetic acid

C27H50N4O9 — CID 87241288

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(tridecylamino)ethyl]amino]ethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(tridecylamino)ethyl]amino]ethyl]amino]acetic acid (PubChem CID 87241288) has the molecular formula C27H50N4O9 and a molecular weight of 574.72 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(tridecylamino)ethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(tridecylamino)ethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 87241288
• Molecular Formula: C27H50N4O9
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.36
• IUPAC Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(tridecylamino)ethyl]amino]ethyl]amino]acetic acid
• SMILES: CCCCCCCCCCCCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C27H50N4O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-28-23(32)18-30(20-25(35)36)16-14-29(19-24(33)34)15-17-31(21-26(37)38)22-27(39)40/h2-22H2,1H3,(H,28,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)
• InChIKey: WOJXTLHDJATZPP-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 188.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(tridecylamino)ethyl]amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(tridecylamino)ethyl]amino]ethyl]amino]acetic acid (CID 87241288) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(tridecylamino)ethyl]amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(tridecylamino)ethyl]amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(tridecylamino)ethyl]amino]ethyl]amino]acetic acid is CCCCCCCCCCCCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.

What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(tridecylamino)ethyl]amino]ethyl]amino]acetic acid?

The InChIKey is WOJXTLHDJATZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N4O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-28-23(32)18-30(20-25(35)36)16-14-29(19-24(33)34)15-17-31(21-26(37)38)22-27(39)40/h2-22H2,1H3,(H,28,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40).

What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(tridecylamino)ethyl]amino]ethyl]amino]acetic acid?

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(tridecylamino)ethyl]amino]ethyl]amino]acetic acid has a molecular weight of 574.72 g/mol, XLogP of 1.66, 28 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(tridecylamino)ethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 87241288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).