(3S)-4-amino-6-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-enoic acid

C26H22F3NO4 — CID 162584447

About (3S)-4-amino-6-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-enoic acid

(3S)-4-amino-6-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-enoic acid (PubChem CID 162584447) has the molecular formula C26H22F3NO4 and a molecular weight of 469.46 g/mol. Its IUPAC name is (3S)-4-amino-6-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-enoic acid.

Molecular Properties

• Compound Name: (3S)-4-amino-6-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-enoic acid
• PubChem CID: 162584447
• Molecular Formula: C26H22F3NO4
• Molecular Weight: 469.46 g/mol
• Exact Mass: 469.15
• IUPAC Name: (3S)-4-amino-6-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-enoic acid
• SMILES: NC(=CC=O)[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1
• InChI: InChI=1S/C26H22F3NO4/c27-26(28,29)21-8-4-18(5-9-21)20-3-1-2-17(14-20)16-34-22-10-6-19(7-11-22)23(15-25(32)33)24(30)12-13-31/h1-14,23H,15-16,30H2,(H,32,33)/t23-/m0/s1
• InChIKey: LGIFODCBYCMGPQ-QHCPKHFHSA-N
• XLogP: 5.55
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.46
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-6-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-enoic acid?

The IUPAC name of (3S)-4-amino-6-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-enoic acid (CID 162584447) is (3S)-4-amino-6-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-enoic acid.

What is the SMILES notation for (3S)-4-amino-6-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-enoic acid?

The canonical SMILES for (3S)-4-amino-6-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-enoic acid is NC(=CC=O)[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1.

What is the InChIKey of (3S)-4-amino-6-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-enoic acid?

The InChIKey is LGIFODCBYCMGPQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H22F3NO4/c27-26(28,29)21-8-4-18(5-9-21)20-3-1-2-17(14-20)16-34-22-10-6-19(7-11-22)23(15-25(32)33)24(30)12-13-31/h1-14,23H,15-16,30H2,(H,32,33)/t23-/m0/s1.

What are the key properties of (3S)-4-amino-6-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-enoic acid?

(3S)-4-amino-6-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-enoic acid has a molecular weight of 469.46 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-amino-6-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-enoic acid is sourced from PubChem (CID 162584447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).