(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[3-(trifluoromethyl)phenyl]pentanoic acid

C28H26F3NO4 — CID 177277451

About (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[3-(trifluoromethyl)phenyl]pentanoic acid

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[3-(trifluoromethyl)phenyl]pentanoic acid (PubChem CID 177277451) has the molecular formula C28H26F3NO4 and a molecular weight of 497.51 g/mol. Its IUPAC name is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[3-(trifluoromethyl)phenyl]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[3-(trifluoromethyl)phenyl]pentanoic acid
• PubChem CID: 177277451
• Molecular Formula: C28H26F3NO4
• Molecular Weight: 497.51 g/mol
• Exact Mass: 497.18
• IUPAC Name: (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[3-(trifluoromethyl)phenyl]pentanoic acid
• SMILES: CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCc1cccc(C(F)(F)F)c1)C(=O)O
• InChI: InChI=1S/C28H26F3NO4/c1-32(25(26(33)34)15-7-9-18-8-6-10-19(16-18)28(29,30)31)27(35)36-17-24-22-13-4-2-11-20(22)21-12-3-5-14-23(21)24/h2-6,8,10-14,16,24-25H,7,9,15,17H2,1H3,(H,33,34)/t25-/m0/s1
• InChIKey: IXDNGIALSYCCQN-VWLOTQADSA-N
• XLogP: 6.36
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.51
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[3-(trifluoromethyl)phenyl]pentanoic acid?

The IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[3-(trifluoromethyl)phenyl]pentanoic acid (CID 177277451) is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[3-(trifluoromethyl)phenyl]pentanoic acid.

What is the SMILES notation for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[3-(trifluoromethyl)phenyl]pentanoic acid?

The canonical SMILES for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[3-(trifluoromethyl)phenyl]pentanoic acid is CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCc1cccc(C(F)(F)F)c1)C(=O)O.

What is the InChIKey of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[3-(trifluoromethyl)phenyl]pentanoic acid?

The InChIKey is IXDNGIALSYCCQN-VWLOTQADSA-N. The full InChI is InChI=1S/C28H26F3NO4/c1-32(25(26(33)34)15-7-9-18-8-6-10-19(16-18)28(29,30)31)27(35)36-17-24-22-13-4-2-11-20(22)21-12-3-5-14-23(21)24/h2-6,8,10-14,16,24-25H,7,9,15,17H2,1H3,(H,33,34)/t25-/m0/s1.

What are the key properties of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[3-(trifluoromethyl)phenyl]pentanoic acid?

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[3-(trifluoromethyl)phenyl]pentanoic acid has a molecular weight of 497.51 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[3-(trifluoromethyl)phenyl]pentanoic acid is sourced from PubChem (CID 177277451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).