2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-(2,2-dihydroxyethyl)amino]ethylamino]acetic acid

C14H28N4O8 — CID 163564559

About 2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-(2,2-dihydroxyethyl)amino]ethylamino]acetic acid

2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-(2,2-dihydroxyethyl)amino]ethylamino]acetic acid (PubChem CID 163564559) has the molecular formula C14H28N4O8 and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-(2,2-dihydroxyethyl)amino]ethylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-(2,2-dihydroxyethyl)amino]ethylamino]acetic acid
• PubChem CID: 163564559
• Molecular Formula: C14H28N4O8
• Molecular Weight: 380.40 g/mol
• Exact Mass: 380.19
• IUPAC Name: 2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-(2,2-dihydroxyethyl)amino]ethylamino]acetic acid
• SMILES: O=C(O)CNCCN(CCN(CCNCC(=O)O)CC(O)O)CC(=O)O
• InChI: InChI=1S/C14H28N4O8/c19-11(20)7-15-1-3-17(9-13(23)24)5-6-18(10-14(25)26)4-2-16-8-12(21)22/h13,15-16,23-24H,1-10H2,(H,19,20)(H,21,22)(H,25,26)
• InChIKey: FUBYIZSAWZWUSJ-UHFFFAOYSA-N
• XLogP: -3.67
• TPSA: 182.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.40
LogP ≤ 5	-3.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-(2,2-dihydroxyethyl)amino]ethylamino]acetic acid?

The IUPAC name of 2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-(2,2-dihydroxyethyl)amino]ethylamino]acetic acid (CID 163564559) is 2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-(2,2-dihydroxyethyl)amino]ethylamino]acetic acid.

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

The canonical SMILES for 2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-(2,2-dihydroxyethyl)amino]ethylamino]acetic acid is O=C(O)CNCCN(CCN(CCNCC(=O)O)CC(O)O)CC(=O)O.

What is the InChIKey of 2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-(2,2-dihydroxyethyl)amino]ethylamino]acetic acid?

The InChIKey is FUBYIZSAWZWUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O8/c19-11(20)7-15-1-3-17(9-13(23)24)5-6-18(10-14(25)26)4-2-16-8-12(21)22/h13,15-16,23-24H,1-10H2,(H,19,20)(H,21,22)(H,25,26).

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

2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-(2,2-dihydroxyethyl)amino]ethylamino]acetic acid has a molecular weight of 380.40 g/mol, XLogP of -3.67, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-(2,2-dihydroxyethyl)amino]ethylamino]acetic acid is sourced from PubChem (CID 163564559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).