(2S)-2-amino-3-[4-[2-amino-6-[(3E,5E)-3-ethenyl-1,1,1,6-tetrafluorohepta-3,5-dien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid

C22H22F4N4O3 — CID 162599913

About (2S)-2-amino-3-[4-[2-amino-6-[(3E,5E)-3-ethenyl-1,1,1,6-tetrafluorohepta-3,5-dien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[2-amino-6-[(3E,5E)-3-ethenyl-1,1,1,6-tetrafluorohepta-3,5-dien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 162599913) has the molecular formula C22H22F4N4O3 and a molecular weight of 466.44 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-amino-6-[(3E,5E)-3-ethenyl-1,1,1,6-tetrafluorohepta-3,5-dien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[2-amino-6-[(3E,5E)-3-ethenyl-1,1,1,6-tetrafluorohepta-3,5-dien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid
• PubChem CID: 162599913
• Molecular Formula: C22H22F4N4O3
• Molecular Weight: 466.44 g/mol
• Exact Mass: 466.16
• IUPAC Name: (2S)-2-amino-3-[4-[2-amino-6-[(3E,5E)-3-ethenyl-1,1,1,6-tetrafluorohepta-3,5-dien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid
• SMILES: C=C/C(=C\C=C(/C)F)C(Oc1cc(-c2ccc(C[C@H](N)C(=O)O)cc2)nc(N)n1)C(F)(F)F
• InChI: InChI=1S/C22H22F4N4O3/c1-3-14(7-4-12(2)23)19(22(24,25)26)33-18-11-17(29-21(28)30-18)15-8-5-13(6-9-15)10-16(27)20(31)32/h3-9,11,16,19H,1,10,27H2,2H3,(H,31,32)(H2,28,29,30)/b12-4+,14-7+/t16-,19?/m0/s1
• InChIKey: JYKGONLRVYJLGS-QJACQMROSA-N
• XLogP: 3.98
• TPSA: 124.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.44
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[(3E,5E)-3-ethenyl-1,1,1,6-tetrafluorohepta-3,5-dien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[(3E,5E)-3-ethenyl-1,1,1,6-tetrafluorohepta-3,5-dien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid (CID 162599913) is (2S)-2-amino-3-[4-[2-amino-6-[(3E,5E)-3-ethenyl-1,1,1,6-tetrafluorohepta-3,5-dien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[4-[2-amino-6-[(3E,5E)-3-ethenyl-1,1,1,6-tetrafluorohepta-3,5-dien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-amino-3-[4-[2-amino-6-[(3E,5E)-3-ethenyl-1,1,1,6-tetrafluorohepta-3,5-dien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid is C=C/C(=C\C=C(/C)F)C(Oc1cc(-c2ccc(C[C@H](N)C(=O)O)cc2)nc(N)n1)C(F)(F)F.

What is the InChIKey of (2S)-2-amino-3-[4-[2-amino-6-[(3E,5E)-3-ethenyl-1,1,1,6-tetrafluorohepta-3,5-dien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid?

The InChIKey is JYKGONLRVYJLGS-QJACQMROSA-N. The full InChI is InChI=1S/C22H22F4N4O3/c1-3-14(7-4-12(2)23)19(22(24,25)26)33-18-11-17(29-21(28)30-18)15-8-5-13(6-9-15)10-16(27)20(31)32/h3-9,11,16,19H,1,10,27H2,2H3,(H,31,32)(H2,28,29,30)/b12-4+,14-7+/t16-,19?/m0/s1.

What are the key properties of (2S)-2-amino-3-[4-[2-amino-6-[(3E,5E)-3-ethenyl-1,1,1,6-tetrafluorohepta-3,5-dien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid?

(2S)-2-amino-3-[4-[2-amino-6-[(3E,5E)-3-ethenyl-1,1,1,6-tetrafluorohepta-3,5-dien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 466.44 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-[2-amino-6-[(3E,5E)-3-ethenyl-1,1,1,6-tetrafluorohepta-3,5-dien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 162599913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).