2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]amino]acetate

C27H35IN2O7 — CID 175867215

About 2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]amino]acetate

2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]amino]acetate (PubChem CID 175867215) has the molecular formula C27H35IN2O7 and a molecular weight of 626.49 g/mol. Its IUPAC name is 2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]amino]acetate.

Molecular Properties

• Compound Name: 2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]amino]acetate
• PubChem CID: 175867215
• Molecular Formula: C27H35IN2O7
• Molecular Weight: 626.49 g/mol
• Exact Mass: 626.15
• IUPAC Name: 2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]amino]acetate
• SMILES: COCCOCCOC[C@@H](CNCC(=O)OCCI)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C27H35IN2O7/c1-33-12-13-34-14-15-35-18-20(16-29-17-26(31)36-11-10-28)30-27(32)37-19-25-23-8-4-2-6-21(23)22-7-3-5-9-24(22)25/h2-9,20,25,29H,10-19H2,1H3,(H,30,32)/t20-/m1/s1
• InChIKey: IIOKBJSHBPHFNW-HXUWFJFHSA-N
• XLogP: 3.14
• TPSA: 104.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.49
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]amino]acetate?

The IUPAC name of 2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]amino]acetate (CID 175867215) is 2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]amino]acetate.

What is the SMILES notation for 2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]amino]acetate?

The canonical SMILES for 2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]amino]acetate is COCCOCCOC[C@@H](CNCC(=O)OCCI)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]amino]acetate?

The InChIKey is IIOKBJSHBPHFNW-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H35IN2O7/c1-33-12-13-34-14-15-35-18-20(16-29-17-26(31)36-11-10-28)30-27(32)37-19-25-23-8-4-2-6-21(23)22-7-3-5-9-24(22)25/h2-9,20,25,29H,10-19H2,1H3,(H,30,32)/t20-/m1/s1.

What are the key properties of 2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]amino]acetate?

2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]amino]acetate has a molecular weight of 626.49 g/mol, XLogP of 3.14, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]amino]acetate is sourced from PubChem (CID 175867215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).