(2S)-2-amino-3-[4-[6-[2,2,2-trifluoro-1-[4-(4-methoxyphenoxy)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid

C28H24F3N3O5 — CID 25174875

About (2S)-2-amino-3-[4-[6-[2,2,2-trifluoro-1-[4-(4-methoxyphenoxy)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[6-[2,2,2-trifluoro-1-[4-(4-methoxyphenoxy)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 25174875) has the molecular formula C28H24F3N3O5 and a molecular weight of 539.51 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[6-[2,2,2-trifluoro-1-[4-(4-methoxyphenoxy)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[6-[2,2,2-trifluoro-1-[4-(4-methoxyphenoxy)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
• PubChem CID: 25174875
• Molecular Formula: C28H24F3N3O5
• Molecular Weight: 539.51 g/mol
• Exact Mass: 539.17
• IUPAC Name: (2S)-2-amino-3-[4-[6-[2,2,2-trifluoro-1-[4-(4-methoxyphenoxy)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
• SMILES: COc1ccc(Oc2ccc(C(Oc3cc(-c4ccc(C[C@H](N)C(=O)O)cc4)ncn3)C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C28H24F3N3O5/c1-37-20-10-12-22(13-11-20)38-21-8-6-19(7-9-21)26(28(29,30)31)39-25-15-24(33-16-34-25)18-4-2-17(3-5-18)14-23(32)27(35)36/h2-13,15-16,23,26H,14,32H2,1H3,(H,35,36)/t23-,26?/m0/s1
• InChIKey: JPGQRHNXUUGJAC-ZZHFZYNASA-N
• XLogP: 5.58
• TPSA: 116.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.51
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[6-[2,2,2-trifluoro-1-[4-(4-methoxyphenoxy)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-amino-3-[4-[6-[2,2,2-trifluoro-1-[4-(4-methoxyphenoxy)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid (CID 25174875) is (2S)-2-amino-3-[4-[6-[2,2,2-trifluoro-1-[4-(4-methoxyphenoxy)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[4-[6-[2,2,2-trifluoro-1-[4-(4-methoxyphenoxy)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-amino-3-[4-[6-[2,2,2-trifluoro-1-[4-(4-methoxyphenoxy)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid is COc1ccc(Oc2ccc(C(Oc3cc(-c4ccc(C[C@H](N)C(=O)O)cc4)ncn3)C(F)(F)F)cc2)cc1.

What is the InChIKey of (2S)-2-amino-3-[4-[6-[2,2,2-trifluoro-1-[4-(4-methoxyphenoxy)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?

The InChIKey is JPGQRHNXUUGJAC-ZZHFZYNASA-N. The full InChI is InChI=1S/C28H24F3N3O5/c1-37-20-10-12-22(13-11-20)38-21-8-6-19(7-9-21)26(28(29,30)31)39-25-15-24(33-16-34-25)18-4-2-17(3-5-18)14-23(32)27(35)36/h2-13,15-16,23,26H,14,32H2,1H3,(H,35,36)/t23-,26?/m0/s1.

What are the key properties of (2S)-2-amino-3-[4-[6-[2,2,2-trifluoro-1-[4-(4-methoxyphenoxy)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?

(2S)-2-amino-3-[4-[6-[2,2,2-trifluoro-1-[4-(4-methoxyphenoxy)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 539.51 g/mol, XLogP of 5.58, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-[6-[2,2,2-trifluoro-1-[4-(4-methoxyphenoxy)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 25174875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).