(2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-[2-(3-methylphenyl)phenyl]ethoxy]pyrazin-2-yl]phenyl]propanoic acid

C28H24F3N3O3 — CID 25175642

IUPAC(2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-[2-(3-methylphenyl)phenyl]ethoxy]pyrazin-2-yl]phenyl]propanoic acid
SMILESCc1cccc(-c2ccccc2C(Oc2cnc(-c3ccc(C[C@H](N)C(=O)O)cc3)cn2)C(F)(F)F)c1
InChIInChI=1S/C28H24F3N3O3/c1-17-5-4-6-20(13-17)21-7-2-3-8-22(21)26(28(29,30)31)37-25-16-33-24(15-34-25)19-11-9-18(10-12-19)14-23(32)27(35)36/h2-13,15-16,23,26H,14,32H2,1H3,(H,35,36)/t23-,26?/m0/s1
InChIKeyOWFXRQUVBVXCHT-ZZHFZYNASA-N
MW507.51 g/mol
LogP5.76
Rot. Bonds8

About (2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-[2-(3-methylphenyl)phenyl]ethoxy]pyrazin-2-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-[2-(3-methylphenyl)phenyl]ethoxy]pyrazin-2-yl]phenyl]propanoic acid (PubChem CID 25175642) has the molecular formula C28H24F3N3O3 and a molecular weight of 507.51 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-[2-(3-methylphenyl)phenyl]ethoxy]pyrazin-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-[2-(3-methylphenyl)phenyl]ethoxy]pyrazin-2-yl]phenyl]propanoic acid
PubChem CID25175642
Molecular FormulaC28H24F3N3O3
Molecular Weight507.51 g/mol
Exact Mass507.18
IUPAC Name(2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-[2-(3-methylphenyl)phenyl]ethoxy]pyrazin-2-yl]phenyl]propanoic acid
SMILESCc1cccc(-c2ccccc2C(Oc2cnc(-c3ccc(C[C@H](N)C(=O)O)cc3)cn2)C(F)(F)F)c1
InChIInChI=1S/C28H24F3N3O3/c1-17-5-4-6-20(13-17)21-7-2-3-8-22(21)26(28(29,30)31)37-25-16-33-24(15-34-25)19-11-9-18(10-12-19)14-23(32)27(35)36/h2-13,15-16,23,26H,14,32H2,1H3,(H,35,36)/t23-,26?/m0/s1
InChIKeyOWFXRQUVBVXCHT-ZZHFZYNASA-N
XLogP5.76
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.51
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-[2-(3-methylphenyl)phenyl]ethoxy]pyrazin-2-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-[2-(3-methylphenyl)phenyl]ethoxy]pyrazin-2-yl]phenyl]propanoic acid (CID 25175642) is (2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-[2-(3-methylphenyl)phenyl]ethoxy]pyrazin-2-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-[2-(3-methylphenyl)phenyl]ethoxy]pyrazin-2-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-[2-(3-methylphenyl)phenyl]ethoxy]pyrazin-2-yl]phenyl]propanoic acid is Cc1cccc(-c2ccccc2C(Oc2cnc(-c3ccc(C[C@H](N)C(=O)O)cc3)cn2)C(F)(F)F)c1.
What is the InChIKey of (2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-[2-(3-methylphenyl)phenyl]ethoxy]pyrazin-2-yl]phenyl]propanoic acid?
The InChIKey is OWFXRQUVBVXCHT-ZZHFZYNASA-N. The full InChI is InChI=1S/C28H24F3N3O3/c1-17-5-4-6-20(13-17)21-7-2-3-8-22(21)26(28(29,30)31)37-25-16-33-24(15-34-25)19-11-9-18(10-12-19)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-[5-[2,2,2-trifluoro-1-[2-(3-methylphenyl)phenyl]ethoxy]pyrazin-2-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-[2-(3-methylphenyl)phenyl]ethoxy]pyrazin-2-yl]phenyl]propanoic acid has a molecular weight of 507.51 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-[2-(3-methylphenyl)phenyl]ethoxy]pyrazin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 25175642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).