(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]phenyl]ethyl]amino]pentanoic acid

C25H24F4N2O3 — CID 68777602

About (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]phenyl]ethyl]amino]pentanoic acid

(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]phenyl]ethyl]amino]pentanoic acid (PubChem CID 68777602) has the molecular formula C25H24F4N2O3 and a molecular weight of 476.47 g/mol. Its IUPAC name is (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]phenyl]ethyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]phenyl]ethyl]amino]pentanoic acid
• PubChem CID: 68777602
• Molecular Formula: C25H24F4N2O3
• Molecular Weight: 476.47 g/mol
• Exact Mass: 476.17
• IUPAC Name: (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]phenyl]ethyl]amino]pentanoic acid
• SMILES: CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(-c3cc[n+]([O-])cc3)cc2)cc1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C25H24F4N2O3/c1-24(2,26)15-21(23(32)33)30-22(25(27,28)29)20-9-7-17(8-10-20)16-3-5-18(6-4-16)19-11-13-31(34)14-12-19/h3-14,21-22,30H,15H2,1-2H3,(H,32,33)/t21-,22-/m0/s1
• InChIKey: DJCZQVRFKQFQRJ-VXKWHMMOSA-N
• XLogP: 5.44
• TPSA: 76.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.47
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]phenyl]ethyl]amino]pentanoic acid?

The IUPAC name of (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]phenyl]ethyl]amino]pentanoic acid (CID 68777602) is (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]phenyl]ethyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]phenyl]ethyl]amino]pentanoic acid?

The canonical SMILES for (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]phenyl]ethyl]amino]pentanoic acid is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(-c3cc[n+]([O-])cc3)cc2)cc1)C(F)(F)F)C(=O)O.

What is the InChIKey of (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]phenyl]ethyl]amino]pentanoic acid?

The InChIKey is DJCZQVRFKQFQRJ-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H24F4N2O3/c1-24(2,26)15-21(23(32)33)30-22(25(27,28)29)20-9-7-17(8-10-20)16-3-5-18(6-4-16)19-11-13-31(34)14-12-19/h3-14,21-22,30H,15H2,1-2H3,(H,32,33)/t21-,22-/m0/s1.

What are the key properties of (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]phenyl]ethyl]amino]pentanoic acid?

(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]phenyl]ethyl]amino]pentanoic acid has a molecular weight of 476.47 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]phenyl]ethyl]amino]pentanoic acid is sourced from PubChem (CID 68777602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).