6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(1,3-dimethoxy-1,3-dioxopropan-2-yl)amino]hexanoic acid

C19H35N3O10 — CID 87961234

About 6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(1,3-dimethoxy-1,3-dioxopropan-2-yl)amino]hexanoic acid

6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(1,3-dimethoxy-1,3-dioxopropan-2-yl)amino]hexanoic acid (PubChem CID 87961234) has the molecular formula C19H35N3O10 and a molecular weight of 465.50 g/mol. Its IUPAC name is 6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(1,3-dimethoxy-1,3-dioxopropan-2-yl)amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(1,3-dimethoxy-1,3-dioxopropan-2-yl)amino]hexanoic acid
• PubChem CID: 87961234
• Molecular Formula: C19H35N3O10
• Molecular Weight: 465.50 g/mol
• Exact Mass: 465.23
• IUPAC Name: 6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(1,3-dimethoxy-1,3-dioxopropan-2-yl)amino]hexanoic acid
• SMILES: COC(=O)C(NC(CCCCNC(=O)COCCOCCOCCN)C(=O)O)C(=O)OC
• InChI: InChI=1S/C19H35N3O10/c1-28-18(26)16(19(27)29-2)22-14(17(24)25)5-3-4-7-21-15(23)13-32-12-11-31-10-9-30-8-6-20/h14,16,22H,3-13,20H2,1-2H3,(H,21,23)(H,24,25)
• InChIKey: LTINYNTURQVJKT-UHFFFAOYSA-N
• XLogP: -1.96
• TPSA: 184.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.50
LogP ≤ 5	-1.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(1,3-dimethoxy-1,3-dioxopropan-2-yl)amino]hexanoic acid?

The IUPAC name of 6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(1,3-dimethoxy-1,3-dioxopropan-2-yl)amino]hexanoic acid (CID 87961234) is 6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(1,3-dimethoxy-1,3-dioxopropan-2-yl)amino]hexanoic acid.

What is the SMILES notation for 6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(1,3-dimethoxy-1,3-dioxopropan-2-yl)amino]hexanoic acid?

The canonical SMILES for 6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(1,3-dimethoxy-1,3-dioxopropan-2-yl)amino]hexanoic acid is COC(=O)C(NC(CCCCNC(=O)COCCOCCOCCN)C(=O)O)C(=O)OC.

What is the InChIKey of 6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(1,3-dimethoxy-1,3-dioxopropan-2-yl)amino]hexanoic acid?

The InChIKey is LTINYNTURQVJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O10/c1-28-18(26)16(19(27)29-2)22-14(17(24)25)5-3-4-7-21-15(23)13-32-12-11-31-10-9-30-8-6-20/h14,16,22H,3-13,20H2,1-2H3,(H,21,23)(H,24,25).

What are the key properties of 6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(1,3-dimethoxy-1,3-dioxopropan-2-yl)amino]hexanoic acid?

6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(1,3-dimethoxy-1,3-dioxopropan-2-yl)amino]hexanoic acid has a molecular weight of 465.50 g/mol, XLogP of -1.96, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(1,3-dimethoxy-1,3-dioxopropan-2-yl)amino]hexanoic acid is sourced from PubChem (CID 87961234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).