2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]propanoic acid

C32H25F4NO6 — CID 170882512

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]propanoic acid (PubChem CID 170882512) has the molecular formula C32H25F4NO6 and a molecular weight of 595.55 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]propanoic acid
• PubChem CID: 170882512
• Molecular Formula: C32H25F4NO6
• Molecular Weight: 595.55 g/mol
• Exact Mass: 595.16
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]propanoic acid
• SMILES: COc1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C32H25F4NO6/c1-41-27-11-10-17(12-18(27)15-42-30-28(35)24(33)14-25(34)29(30)36)13-26(31(38)39)37-32(40)43-16-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-12,14,23,26H,13,15-16H2,1H3,(H,37,40)(H,38,39)
• InChIKey: OBBNHFSYBUZPKP-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.55
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]propanoic acid?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]propanoic acid (CID 170882512) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]propanoic acid.

What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]propanoic acid?

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]propanoic acid is COc1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1COc1c(F)c(F)cc(F)c1F.

What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]propanoic acid?

The InChIKey is OBBNHFSYBUZPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F4NO6/c1-41-27-11-10-17(12-18(27)15-42-30-28(35)24(33)14-25(34)29(30)36)13-26(31(38)39)37-32(40)43-16-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-12,14,23,26H,13,15-16H2,1H3,(H,37,40)(H,38,39).

What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]propanoic acid?

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]propanoic acid has a molecular weight of 595.55 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]propanoic acid is sourced from PubChem (CID 170882512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).