2-[2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-[2-oxo-2-(propylamino)ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]acetic acid

C19H37N5O6 — CID 122518440

About 2-[2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-[2-oxo-2-(propylamino)ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]acetic acid

2-[2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-[2-oxo-2-(propylamino)ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]acetic acid (PubChem CID 122518440) has the molecular formula C19H37N5O6 and a molecular weight of 431.53 g/mol. Its IUPAC name is 2-[2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-[2-oxo-2-(propylamino)ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-[2-oxo-2-(propylamino)ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]acetic acid
• PubChem CID: 122518440
• Molecular Formula: C19H37N5O6
• Molecular Weight: 431.53 g/mol
• Exact Mass: 431.27
• IUPAC Name: 2-[2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-[2-oxo-2-(propylamino)ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]acetic acid
• SMILES: CCCNC(=O)CN(CCN(CC=O)CCNCC(=O)O)CCN(CC)CC(=O)O
• InChI: InChI=1S/C19H37N5O6/c1-3-5-21-17(26)15-24(10-8-22(4-2)16-19(29)30)11-9-23(12-13-25)7-6-20-14-18(27)28/h13,20H,3-12,14-16H2,1-2H3,(H,21,26)(H,27,28)(H,29,30)
• InChIKey: QCEIECVLYOWHGB-UHFFFAOYSA-N
• XLogP: -1.60
• TPSA: 142.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.53
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-[2-oxo-2-(propylamino)ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]acetic acid?

The IUPAC name of 2-[2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-[2-oxo-2-(propylamino)ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]acetic acid (CID 122518440) is 2-[2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-[2-oxo-2-(propylamino)ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]acetic acid.

What is the SMILES notation for 2-[2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-[2-oxo-2-(propylamino)ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]acetic acid?

The canonical SMILES for 2-[2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-[2-oxo-2-(propylamino)ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]acetic acid is CCCNC(=O)CN(CCN(CC=O)CCNCC(=O)O)CCN(CC)CC(=O)O.

What is the InChIKey of 2-[2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-[2-oxo-2-(propylamino)ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]acetic acid?

The InChIKey is QCEIECVLYOWHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O6/c1-3-5-21-17(26)15-24(10-8-22(4-2)16-19(29)30)11-9-23(12-13-25)7-6-20-14-18(27)28/h13,20H,3-12,14-16H2,1-2H3,(H,21,26)(H,27,28)(H,29,30).

What are the key properties of 2-[2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-[2-oxo-2-(propylamino)ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]acetic acid?

2-[2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-[2-oxo-2-(propylamino)ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]acetic acid has a molecular weight of 431.53 g/mol, XLogP of -1.60, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-[2-oxo-2-(propylamino)ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]acetic acid is sourced from PubChem (CID 122518440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).