6-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]hexanoic acid

C28H36N2O7 — CID 154704999

About 6-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]hexanoic acid

6-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]hexanoic acid (PubChem CID 154704999) has the molecular formula C28H36N2O7 and a molecular weight of 512.60 g/mol. Its IUPAC name is 6-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]hexanoic acid
• PubChem CID: 154704999
• Molecular Formula: C28H36N2O7
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.25
• IUPAC Name: 6-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]hexanoic acid
• SMILES: O=C(O)CCCCCNC(=O)CCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C28H36N2O7/c31-26(29-14-7-1-2-12-27(32)33)13-16-35-18-19-36-17-15-30-28(34)37-20-25-23-10-5-3-8-21(23)22-9-4-6-11-24(22)25/h3-6,8-11,25H,1-2,7,12-20H2,(H,29,31)(H,30,34)(H,32,33)
• InChIKey: JFGMBGKZCYZOEJ-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.60
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]hexanoic acid?

The IUPAC name of 6-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]hexanoic acid (CID 154704999) is 6-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]hexanoic acid.

What is the SMILES notation for 6-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]hexanoic acid?

The canonical SMILES for 6-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]hexanoic acid is O=C(O)CCCCCNC(=O)CCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 6-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]hexanoic acid?

The InChIKey is JFGMBGKZCYZOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O7/c31-26(29-14-7-1-2-12-27(32)33)13-16-35-18-19-36-17-15-30-28(34)37-20-25-23-10-5-3-8-21(23)22-9-4-6-11-24(22)25/h3-6,8-11,25H,1-2,7,12-20H2,(H,29,31)(H,30,34)(H,32,33).

What are the key properties of 6-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]hexanoic acid?

6-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]hexanoic acid has a molecular weight of 512.60 g/mol, XLogP of 3.71, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]hexanoic acid is sourced from PubChem (CID 154704999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).