2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(3-cyclohept-3-en-1-ylpropyl)amino]acetic acid

C22H37N3O8 — CID 163382591

About 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(3-cyclohept-3-en-1-ylpropyl)amino]acetic acid

2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(3-cyclohept-3-en-1-ylpropyl)amino]acetic acid (PubChem CID 163382591) has the molecular formula C22H37N3O8 and a molecular weight of 471.55 g/mol. Its IUPAC name is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(3-cyclohept-3-en-1-ylpropyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(3-cyclohept-3-en-1-ylpropyl)amino]acetic acid
• PubChem CID: 163382591
• Molecular Formula: C22H37N3O8
• Molecular Weight: 471.55 g/mol
• Exact Mass: 471.26
• IUPAC Name: 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(3-cyclohept-3-en-1-ylpropyl)amino]acetic acid
• SMILES: O=C(O)CN(CCCC1CC=CCCC1)CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C22H37N3O8/c26-19(27)14-23(9-5-8-18-6-3-1-2-4-7-18)10-11-24(15-20(28)29)12-13-25(16-21(30)31)17-22(32)33/h1,3,18H,2,4-17H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)
• InChIKey: BGTITRYEOAJQGS-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 158.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.55
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(3-cyclohept-3-en-1-ylpropyl)amino]acetic acid?

The IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(3-cyclohept-3-en-1-ylpropyl)amino]acetic acid (CID 163382591) is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(3-cyclohept-3-en-1-ylpropyl)amino]acetic acid.

What is the SMILES notation for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(3-cyclohept-3-en-1-ylpropyl)amino]acetic acid?

The canonical SMILES for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(3-cyclohept-3-en-1-ylpropyl)amino]acetic acid is O=C(O)CN(CCCC1CC=CCCC1)CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.

What is the InChIKey of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(3-cyclohept-3-en-1-ylpropyl)amino]acetic acid?

The InChIKey is BGTITRYEOAJQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O8/c26-19(27)14-23(9-5-8-18-6-3-1-2-4-7-18)10-11-24(15-20(28)29)12-13-25(16-21(30)31)17-22(32)33/h1,3,18H,2,4-17H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33).

What are the key properties of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(3-cyclohept-3-en-1-ylpropyl)amino]acetic acid?

2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(3-cyclohept-3-en-1-ylpropyl)amino]acetic acid has a molecular weight of 471.55 g/mol, XLogP of 0.76, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(3-cyclohept-3-en-1-ylpropyl)amino]acetic acid is sourced from PubChem (CID 163382591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).