2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid

C31H26FNO5 — CID 170881870

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid (PubChem CID 170881870) has the molecular formula C31H26FNO5 and a molecular weight of 511.55 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid
• PubChem CID: 170881870
• Molecular Formula: C31H26FNO5
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.18
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid
• SMILES: O=C(NC(Cc1ccc(OCc2ccc(F)cc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C31H26FNO5/c32-22-13-9-21(10-14-22)18-37-23-15-11-20(12-16-23)17-29(30(34)35)33-31(36)38-19-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-16,28-29H,17-19H2,(H,33,36)(H,34,35)
• InChIKey: KMCRAIZOCJYWEK-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid (CID 170881870) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid?

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid is O=C(NC(Cc1ccc(OCc2ccc(F)cc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid?

The InChIKey is KMCRAIZOCJYWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FNO5/c32-22-13-9-21(10-14-22)18-37-23-15-11-20(12-16-23)17-29(30(34)35)33-31(36)38-19-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-16,28-29H,17-19H2,(H,33,36)(H,34,35).

What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid?

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid has a molecular weight of 511.55 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 170881870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).