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

C31H24F3NO4 — CID 170882624

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

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid (PubChem CID 170882624) has the molecular formula C31H24F3NO4 and a molecular weight of 531.53 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid
• PubChem CID: 170882624
• Molecular Formula: C31H24F3NO4
• Molecular Weight: 531.53 g/mol
• Exact Mass: 531.17
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid
• SMILES: O=C(NC(Cc1ccccc1-c1cccc(C(F)(F)F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C31H24F3NO4/c32-31(33,34)21-10-7-9-19(16-21)22-11-2-1-8-20(22)17-28(29(36)37)35-30(38)39-18-27-25-14-5-3-12-23(25)24-13-4-6-15-26(24)27/h1-16,27-28H,17-18H2,(H,35,38)(H,36,37)
• InChIKey: LLTPBEQGEIOOLX-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.53
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid (CID 170882624) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid.

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

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid is O=C(NC(Cc1ccccc1-c1cccc(C(F)(F)F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21.

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

The InChIKey is LLTPBEQGEIOOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3NO4/c32-31(33,34)21-10-7-9-19(16-21)22-11-2-1-8-20(22)17-28(29(36)37)35-30(38)39-18-27-25-14-5-3-12-23(25)24-13-4-6-15-26(24)27/h1-16,27-28H,17-18H2,(H,35,38)(H,36,37).

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

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid has a molecular weight of 531.53 g/mol, XLogP of 6.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 170882624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).