2-[2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-oxo-5-(2-propoxyethoxy)pentyl]amino]acetate;methane

C23H41N3O11-2 — CID 163765815

About 2-[2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-oxo-5-(2-propoxyethoxy)pentyl]amino]acetate;methane

2-[2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-oxo-5-(2-propoxyethoxy)pentyl]amino]acetate;methane (PubChem CID 163765815) has the molecular formula C23H41N3O11-2 and a molecular weight of 535.59 g/mol. Its IUPAC name is 2-[2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-oxo-5-(2-propoxyethoxy)pentyl]amino]acetate;methane.

Molecular Properties

• Compound Name: 2-[2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-oxo-5-(2-propoxyethoxy)pentyl]amino]acetate;methane
• PubChem CID: 163765815
• Molecular Formula: C23H41N3O11-2
• Molecular Weight: 535.59 g/mol
• Exact Mass: 535.28
• IUPAC Name: 2-[2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-oxo-5-(2-propoxyethoxy)pentyl]amino]acetate;methane
• SMILES: C.CCCOCCOCCCC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-]
• InChI: InChI=1S/C22H39N3O11.CH4/c1-2-9-35-11-12-36-10-3-4-18(26)13-24(15-20(29)30)7-5-23(14-19(27)28)6-8-25(16-21(31)32)17-22(33)34;/h2-17H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34);1H4/p-2
• InChIKey: MCELRCRJPFJVJC-UHFFFAOYSA-L
• XLogP: -3.01
• TPSA: 200.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	-3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-oxo-5-(2-propoxyethoxy)pentyl]amino]acetate;methane?

The IUPAC name of 2-[2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-oxo-5-(2-propoxyethoxy)pentyl]amino]acetate;methane (CID 163765815) is 2-[2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-oxo-5-(2-propoxyethoxy)pentyl]amino]acetate;methane.

What is the SMILES notation for 2-[2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-oxo-5-(2-propoxyethoxy)pentyl]amino]acetate;methane?

The canonical SMILES for 2-[2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-oxo-5-(2-propoxyethoxy)pentyl]amino]acetate;methane is C.CCCOCCOCCCC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-].

What is the InChIKey of 2-[2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-oxo-5-(2-propoxyethoxy)pentyl]amino]acetate;methane?

The InChIKey is MCELRCRJPFJVJC-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H39N3O11.CH4/c1-2-9-35-11-12-36-10-3-4-18(26)13-24(15-20(29)30)7-5-23(14-19(27)28)6-8-25(16-21(31)32)17-22(33)34;/h2-17H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34);1H4/p-2.

What are the key properties of 2-[2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-oxo-5-(2-propoxyethoxy)pentyl]amino]acetate;methane?

2-[2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-oxo-5-(2-propoxyethoxy)pentyl]amino]acetate;methane has a molecular weight of 535.59 g/mol, XLogP of -3.01, 25 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-oxo-5-(2-propoxyethoxy)pentyl]amino]acetate;methane is sourced from PubChem (CID 163765815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).