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

C28H25F3N4O3 — CID 23633257

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

(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 23633257) has the molecular formula C28H25F3N4O3 and a molecular weight of 522.53 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
• PubChem CID: 23633257
• Molecular Formula: C28H25F3N4O3
• Molecular Weight: 522.53 g/mol
• Exact Mass: 522.19
• IUPAC Name: (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
• SMILES: Cc1cccc(-c2ccccc2C(Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)c1
• InChI: InChI=1S/C28H25F3N4O3/c1-16-5-4-6-19(13-16)20-7-2-3-8-21(20)25(28(29,30)31)38-24-15-23(34-27(33)35-24)18-11-9-17(10-12-18)14-22(32)26(36)37/h2-13,15,22,25H,14,32H2,1H3,(H,36,37)(H2,33,34,35)/t22-,25?/m0/s1
• InChIKey: UVQUGMFVHPEDLT-XADRRFQNSA-N
• XLogP: 5.34
• TPSA: 124.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.53
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid (CID 23633257) is (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid is Cc1cccc(-c2ccccc2C(Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)c1.

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

The InChIKey is UVQUGMFVHPEDLT-XADRRFQNSA-N. The full InChI is InChI=1S/C28H25F3N4O3/c1-16-5-4-6-19(13-16)20-7-2-3-8-21(20)25(28(29,30)31)38-24-15-23(34-27(33)35-24)18-11-9-17(10-12-18)14-22(32)26(36)37/h2-13,15,22,25H,14,32H2,1H3,(H,36,37)(H2,33,34,35)/t22-,25?/m0/s1.

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

(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 522.53 g/mol, XLogP of 5.34, 8 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-[2,2,2-trifluoro-1-[2-(3-methylphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 23633257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).