2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid

C18H31N3O10 — CID 19388423

About 2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid

2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid (PubChem CID 19388423) has the molecular formula C18H31N3O10 and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid
• PubChem CID: 19388423
• Molecular Formula: C18H31N3O10
• Molecular Weight: 449.46 g/mol
• Exact Mass: 449.20
• IUPAC Name: 2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid
• SMILES: COC(=O)CN(CCN(CC(=O)O)CC(=O)OC)CCN(CC(=O)OC)CC(=O)OC
• InChI: InChI=1S/C18H31N3O10/c1-28-15(24)10-19(5-7-20(9-14(22)23)11-16(25)29-2)6-8-21(12-17(26)30-3)13-18(27)31-4/h5-13H2,1-4H3,(H,22,23)
• InChIKey: XZDWNXZVDFEELL-UHFFFAOYSA-N
• XLogP: -2.33
• TPSA: 152.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.46
LogP ≤ 5	-2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid?

The IUPAC name of 2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid (CID 19388423) is 2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid.

What is the SMILES notation for 2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid?

The canonical SMILES for 2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid is COC(=O)CN(CCN(CC(=O)O)CC(=O)OC)CCN(CC(=O)OC)CC(=O)OC.

What is the InChIKey of 2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid?

The InChIKey is XZDWNXZVDFEELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O10/c1-28-15(24)10-19(5-7-20(9-14(22)23)11-16(25)29-2)6-8-21(12-17(26)30-3)13-18(27)31-4/h5-13H2,1-4H3,(H,22,23).

What are the key properties of 2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid?

2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid has a molecular weight of 449.46 g/mol, XLogP of -2.33, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid is sourced from PubChem (CID 19388423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).