2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid

C26H22F3NO5 — CID 165368998

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid (PubChem CID 165368998) has the molecular formula C26H22F3NO5 and a molecular weight of 485.46 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
• PubChem CID: 165368998
• Molecular Formula: C26H22F3NO5
• Molecular Weight: 485.46 g/mol
• Exact Mass: 485.15
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
• SMILES: O=C(NC(Cc1cccc(OCC(F)(F)F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C26H22F3NO5/c27-26(28,29)15-35-17-7-5-6-16(12-17)13-23(24(31)32)30-25(33)34-14-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,22-23H,13-15H2,(H,30,33)(H,31,32)
• InChIKey: IWUYJOPZYGFVIJ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.46
LogP ≤ 5	5.16
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-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid (CID 165368998) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid.

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

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid is O=C(NC(Cc1cccc(OCC(F)(F)F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21.

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

The InChIKey is IWUYJOPZYGFVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO5/c27-26(28,29)15-35-17-7-5-6-16(12-17)13-23(24(31)32)30-25(33)34-14-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,22-23H,13-15H2,(H,30,33)(H,31,32).

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

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid has a molecular weight of 485.46 g/mol, XLogP of 5.16, 8 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-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid is sourced from PubChem (CID 165368998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).