3-(2-ethoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C27H26NO8P — CID 59620871

About 3-(2-ethoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(2-ethoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 59620871) has the molecular formula C27H26NO8P and a molecular weight of 523.48 g/mol. Its IUPAC name is 3-(2-ethoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-(2-ethoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 59620871
• Molecular Formula: C27H26NO8P
• Molecular Weight: 523.48 g/mol
• Exact Mass: 523.14
• IUPAC Name: 3-(2-ethoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: CCOP1(=O)OCc2cc(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)ccc2O1
• InChI: InChI=1S/C27H26NO8P/c1-2-34-37(32)35-15-18-13-17(11-12-25(18)36-37)14-24(26(29)30)28-27(31)33-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-13,23-24H,2,14-16H2,1H3,(H,28,31)(H,29,30)
• InChIKey: WCTWDRGEZCYFCB-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 120.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.48
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-(2-ethoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 59620871) is 3-(2-ethoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-(2-ethoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-(2-ethoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CCOP1(=O)OCc2cc(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)ccc2O1.

What is the InChIKey of 3-(2-ethoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The InChIKey is WCTWDRGEZCYFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26NO8P/c1-2-34-37(32)35-15-18-13-17(11-12-25(18)36-37)14-24(26(29)30)28-27(31)33-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-13,23-24H,2,14-16H2,1H3,(H,28,31)(H,29,30).

What are the key properties of 3-(2-ethoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

3-(2-ethoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 523.48 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 59620871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).