2-[2-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetate

C29H37N2O9- — CID 159342393

About 2-[2-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetate

2-[2-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetate (PubChem CID 159342393) has the molecular formula C29H37N2O9- and a molecular weight of 557.62 g/mol. Its IUPAC name is 2-[2-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetate.

Molecular Properties

• Compound Name: 2-[2-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetate
• PubChem CID: 159342393
• Molecular Formula: C29H37N2O9-
• Molecular Weight: 557.62 g/mol
• Exact Mass: 557.25
• IUPAC Name: 2-[2-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetate
• SMILES: O=C([O-])COCC(=O)NCCCOCCOCCOCCCNC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C29H38N2O9/c32-27(20-39-21-28(33)34)30-11-5-13-36-15-17-38-18-16-37-14-6-12-31-29(35)40-19-26-24-9-3-1-7-22(24)23-8-2-4-10-25(23)26/h1-4,7-10,26H,5-6,11-21H2,(H,30,32)(H,31,35)(H,33,34)/p-1
• InChIKey: LGHHBJVGSWYBEX-UHFFFAOYSA-M
• XLogP: 1.24
• TPSA: 144.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.62
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetate?

The IUPAC name of 2-[2-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetate (CID 159342393) is 2-[2-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetate.

What is the SMILES notation for 2-[2-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetate?

The canonical SMILES for 2-[2-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetate is O=C([O-])COCC(=O)NCCCOCCOCCOCCCNC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 2-[2-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetate?

The InChIKey is LGHHBJVGSWYBEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H38N2O9/c32-27(20-39-21-28(33)34)30-11-5-13-36-15-17-38-18-16-37-14-6-12-31-29(35)40-19-26-24-9-3-1-7-22(24)23-8-2-4-10-25(23)26/h1-4,7-10,26H,5-6,11-21H2,(H,30,32)(H,31,35)(H,33,34)/p-1.

What are the key properties of 2-[2-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetate?

2-[2-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetate has a molecular weight of 557.62 g/mol, XLogP of 1.24, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetate is sourced from PubChem (CID 159342393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).