2-[2-[carboxymethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-(5-methoxy-2-oxopentyl)amino]ethyl]amino]acetic acid

C21H38N4O10 — CID 162305433

About 2-[2-[carboxymethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-(5-methoxy-2-oxopentyl)amino]ethyl]amino]acetic acid

2-[2-[carboxymethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-(5-methoxy-2-oxopentyl)amino]ethyl]amino]acetic acid (PubChem CID 162305433) has the molecular formula C21H38N4O10 and a molecular weight of 506.55 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-(5-methoxy-2-oxopentyl)amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[carboxymethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-(5-methoxy-2-oxopentyl)amino]ethyl]amino]acetic acid
• PubChem CID: 162305433
• Molecular Formula: C21H38N4O10
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.26
• IUPAC Name: 2-[2-[carboxymethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-(5-methoxy-2-oxopentyl)amino]ethyl]amino]acetic acid
• SMILES: COCCCC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCOC)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C21H38N4O10/c1-34-10-3-4-17(26)12-24(15-20(30)31)8-6-23(14-19(28)29)7-9-25(16-21(32)33)13-18(27)22-5-11-35-2/h3-16H2,1-2H3,(H,22,27)(H,28,29)(H,30,31)(H,32,33)
• InChIKey: DWWHKCGHGKWADA-UHFFFAOYSA-N
• XLogP: -2.10
• TPSA: 186.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	-2.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-(5-methoxy-2-oxopentyl)amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[2-[carboxymethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-(5-methoxy-2-oxopentyl)amino]ethyl]amino]acetic acid (CID 162305433) is 2-[2-[carboxymethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-(5-methoxy-2-oxopentyl)amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[carboxymethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-(5-methoxy-2-oxopentyl)amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[carboxymethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-(5-methoxy-2-oxopentyl)amino]ethyl]amino]acetic acid is COCCCC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCOC)CC(=O)O)CC(=O)O.

What is the InChIKey of 2-[2-[carboxymethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-(5-methoxy-2-oxopentyl)amino]ethyl]amino]acetic acid?

The InChIKey is DWWHKCGHGKWADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O10/c1-34-10-3-4-17(26)12-24(15-20(30)31)8-6-23(14-19(28)29)7-9-25(16-21(32)33)13-18(27)22-5-11-35-2/h3-16H2,1-2H3,(H,22,27)(H,28,29)(H,30,31)(H,32,33).

What are the key properties of 2-[2-[carboxymethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-(5-methoxy-2-oxopentyl)amino]ethyl]amino]acetic acid?

2-[2-[carboxymethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-(5-methoxy-2-oxopentyl)amino]ethyl]amino]acetic acid has a molecular weight of 506.55 g/mol, XLogP of -2.10, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[carboxymethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-(5-methoxy-2-oxopentyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 162305433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).