3-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]propanoic acid

C18H23N5O5 — CID 154936648

About 3-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]propanoic acid

3-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]propanoic acid (PubChem CID 154936648) has the molecular formula C18H23N5O5 and a molecular weight of 389.41 g/mol. Its IUPAC name is 3-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]propanoic acid
• PubChem CID: 154936648
• Molecular Formula: C18H23N5O5
• Molecular Weight: 389.41 g/mol
• Exact Mass: 389.17
• IUPAC Name: 3-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]propanoic acid
• SMILES: Cc1nnc(-c2ccc(CC(=O)NCCOCCOCCC(=O)O)cc2)nn1
• InChI: InChI=1S/C18H23N5O5/c1-13-20-22-18(23-21-13)15-4-2-14(3-5-15)12-16(24)19-7-9-28-11-10-27-8-6-17(25)26/h2-5H,6-12H2,1H3,(H,19,24)(H,25,26)
• InChIKey: XMWFAVHBELNIOR-UHFFFAOYSA-N
• XLogP: 0.41
• TPSA: 136.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.41
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]propanoic acid (CID 154936648) is 3-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]propanoic acid is Cc1nnc(-c2ccc(CC(=O)NCCOCCOCCC(=O)O)cc2)nn1.

What is the InChIKey of 3-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]propanoic acid?

The InChIKey is XMWFAVHBELNIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O5/c1-13-20-22-18(23-21-13)15-4-2-14(3-5-15)12-16(24)19-7-9-28-11-10-27-8-6-17(25)26/h2-5H,6-12H2,1H3,(H,19,24)(H,25,26).

What are the key properties of 3-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]propanoic acid has a molecular weight of 389.41 g/mol, XLogP of 0.41, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 154936648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).