2-[3-azidopropyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid

C18H18N6O6 — CID 171158461

About 2-[3-azidopropyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid

2-[3-azidopropyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid (PubChem CID 171158461) has the molecular formula C18H18N6O6 and a molecular weight of 414.38 g/mol. Its IUPAC name is 2-[3-azidopropyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-azidopropyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid
• PubChem CID: 171158461
• Molecular Formula: C18H18N6O6
• Molecular Weight: 414.38 g/mol
• Exact Mass: 414.13
• IUPAC Name: 2-[3-azidopropyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid
• SMILES: [N-]=[N+]=NCCCN(CC(=O)O)c1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C18H18N6O6/c19-22-20-7-2-8-23(9-14(26)27)11-4-1-3-10-15(11)18(30)24(17(10)29)12-5-6-13(25)21-16(12)28/h1,3-4,12H,2,5-9H2,(H,26,27)(H,21,25,28)
• InChIKey: GRUGIYRNLNZIAU-UHFFFAOYSA-N
• XLogP: 0.68
• TPSA: 172.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.38
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-azidopropyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid?

The IUPAC name of 2-[3-azidopropyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid (CID 171158461) is 2-[3-azidopropyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid.

What is the SMILES notation for 2-[3-azidopropyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid?

The canonical SMILES for 2-[3-azidopropyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid is [N-]=[N+]=NCCCN(CC(=O)O)c1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 2-[3-azidopropyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid?

The InChIKey is GRUGIYRNLNZIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O6/c19-22-20-7-2-8-23(9-14(26)27)11-4-1-3-10-15(11)18(30)24(17(10)29)12-5-6-13(25)21-16(12)28/h1,3-4,12H,2,5-9H2,(H,26,27)(H,21,25,28).

What are the key properties of 2-[3-azidopropyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid?

2-[3-azidopropyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid has a molecular weight of 414.38 g/mol, XLogP of 0.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-azidopropyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid is sourced from PubChem (CID 171158461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).