2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]propanoic acid

C29H24FNO6 — CID 170882541

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]propanoic acid (PubChem CID 170882541) has the molecular formula C29H24FNO6 and a molecular weight of 501.51 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]propanoic acid
• PubChem CID: 170882541
• Molecular Formula: C29H24FNO6
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.16
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]propanoic acid
• SMILES: O=C(NC(Cc1ccc(COc2ccc(F)cc2)o1)C(=O)O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C29H24FNO6/c30-18-9-11-19(12-10-18)35-16-21-14-13-20(37-21)15-27(28(32)33)31-29(34)36-17-26-24-7-3-1-5-22(24)23-6-2-4-8-25(23)26/h1-14,26-27H,15-17H2,(H,31,34)(H,32,33)
• InChIKey: OKHZKFMVEXBEGG-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 98.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]propanoic acid?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]propanoic acid (CID 170882541) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]propanoic acid.

What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]propanoic acid?

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]propanoic acid is O=C(NC(Cc1ccc(COc2ccc(F)cc2)o1)C(=O)O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]propanoic acid?

The InChIKey is OKHZKFMVEXBEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FNO6/c30-18-9-11-19(12-10-18)35-16-21-14-13-20(37-21)15-27(28(32)33)31-29(34)36-17-26-24-7-3-1-5-22(24)23-6-2-4-8-25(23)26/h1-14,26-27H,15-17H2,(H,31,34)(H,32,33).

What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]propanoic acid?

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]propanoic acid has a molecular weight of 501.51 g/mol, XLogP of 5.53, 9 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-[5-[(4-fluorophenoxy)methyl]furan-2-yl]propanoic acid is sourced from PubChem (CID 170882541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).