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

C29H38N2O9 — CID 68671460

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

2-[2-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetic acid (PubChem CID 68671460) has the molecular formula C29H38N2O9 and a molecular weight of 558.63 g/mol. Its IUPAC name is 2-[2-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetic acid
• PubChem CID: 68671460
• Molecular Formula: C29H38N2O9
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.26
• IUPAC Name: 2-[2-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetic acid
• 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)
• InChIKey: LGHHBJVGSWYBEX-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 141.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
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 2-[2-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetic acid?

The IUPAC name of 2-[2-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetic acid (CID 68671460) is 2-[2-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetic acid.

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

The canonical SMILES for 2-[2-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetic acid 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]acetic acid?

The InChIKey is LGHHBJVGSWYBEX-UHFFFAOYSA-N. 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).

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

2-[2-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetic acid has a molecular weight of 558.63 g/mol, XLogP of 2.57, 20 rotatable bonds, 3 hydrogen bond donors, and 8 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]acetic acid is sourced from PubChem (CID 68671460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).