3-[4-[bis(ethylperoxy)phosphoryl-difluoromethyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C29H30F2NO9P — CID 19002309

About 3-[4-[bis(ethylperoxy)phosphoryl-difluoromethyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-[4-[bis(ethylperoxy)phosphoryl-difluoromethyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 19002309) has the molecular formula C29H30F2NO9P and a molecular weight of 605.53 g/mol. Its IUPAC name is 3-[4-[bis(ethylperoxy)phosphoryl-difluoromethyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[bis(ethylperoxy)phosphoryl-difluoromethyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 19002309
• Molecular Formula: C29H30F2NO9P
• Molecular Weight: 605.53 g/mol
• Exact Mass: 605.16
• IUPAC Name: 3-[4-[bis(ethylperoxy)phosphoryl-difluoromethyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: CCOOP(=O)(OOCC)C(F)(F)c1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
• InChI: InChI=1S/C29H30F2NO9P/c1-3-38-40-42(36,41-39-4-2)29(30,31)20-15-13-19(14-16-20)17-26(27(33)34)32-28(35)37-18-25-23-11-7-5-9-21(23)22-10-6-8-12-24(22)25/h5-16,25-26H,3-4,17-18H2,1-2H3,(H,32,35)(H,33,34)
• InChIKey: FHFRMPITOQXCLH-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 129.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.53
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(ethylperoxy)phosphoryl-difluoromethyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-[4-[bis(ethylperoxy)phosphoryl-difluoromethyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 19002309) is 3-[4-[bis(ethylperoxy)phosphoryl-difluoromethyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-[4-[bis(ethylperoxy)phosphoryl-difluoromethyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-[4-[bis(ethylperoxy)phosphoryl-difluoromethyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CCOOP(=O)(OOCC)C(F)(F)c1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.

What is the InChIKey of 3-[4-[bis(ethylperoxy)phosphoryl-difluoromethyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The InChIKey is FHFRMPITOQXCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2NO9P/c1-3-38-40-42(36,41-39-4-2)29(30,31)20-15-13-19(14-16-20)17-26(27(33)34)32-28(35)37-18-25-23-11-7-5-9-21(23)22-10-6-8-12-24(22)25/h5-16,25-26H,3-4,17-18H2,1-2H3,(H,32,35)(H,33,34).

What are the key properties of 3-[4-[bis(ethylperoxy)phosphoryl-difluoromethyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

3-[4-[bis(ethylperoxy)phosphoryl-difluoromethyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 605.53 g/mol, XLogP of 6.40, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[bis(ethylperoxy)phosphoryl-difluoromethyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 19002309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).