2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]amino]ethyl]amino]acetic acid

C22H40N4O9 — CID 165141263

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]amino]ethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]amino]ethyl]amino]acetic acid (PubChem CID 165141263) has the molecular formula C22H40N4O9 and a molecular weight of 504.58 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 165141263
• Molecular Formula: C22H40N4O9
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.28
• IUPAC Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]amino]ethyl]amino]acetic acid
• SMILES: CC(C)(C)CC(C)(C)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C22H40N4O9/c1-21(2,3)15-22(4,5)23-16(27)10-25(12-18(30)31)8-6-24(11-17(28)29)7-9-26(13-19(32)33)14-20(34)35/h6-15H2,1-5H3,(H,23,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)
• InChIKey: VJVKDIOALGZPQR-UHFFFAOYSA-N
• XLogP: -0.44
• TPSA: 188.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]amino]ethyl]amino]acetic acid (CID 165141263) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]amino]ethyl]amino]acetic acid is CC(C)(C)CC(C)(C)NC(=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-(2,4,4-trimethylpentan-2-ylamino)ethyl]amino]ethyl]amino]acetic acid?

The InChIKey is VJVKDIOALGZPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O9/c1-21(2,3)15-22(4,5)23-16(27)10-25(12-18(30)31)8-6-24(11-17(28)29)7-9-26(13-19(32)33)14-20(34)35/h6-15H2,1-5H3,(H,23,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35).

What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]amino]ethyl]amino]acetic acid?

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]amino]ethyl]amino]acetic acid has a molecular weight of 504.58 g/mol, XLogP of -0.44, 18 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-(2,4,4-trimethylpentan-2-ylamino)ethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 165141263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).