[(1R)-3-methyl-1-[[(2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]butyl]boronic acid

C20H24BF3N4O4 — CID 127027565

IUPAC[(1R)-3-methyl-1-[[(2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)c1cnccn1)B(O)O
InChIInChI=1S/C20H24BF3N4O4/c1-12(2)9-17(21(31)32)28-18(29)15(27-19(30)16-11-25-7-8-26-16)10-13-3-5-14(6-4-13)20(22,23)24/h3-8,11-12,15,17,31-32H,9-10H2,1-2H3,(H,27,30)(H,28,29)/t15-,17-/m0/s1
InChIKeyYYSGKFYTJHUWRP-RDJZCZTQSA-N
MW452.24 g/mol
LogP1.38
Rot. Bonds9

About [(1R)-3-methyl-1-[[(2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[(2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]butyl]boronic acid (PubChem CID 127027565) has the molecular formula C20H24BF3N4O4 and a molecular weight of 452.24 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[(2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[(2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]butyl]boronic acid
PubChem CID127027565
Molecular FormulaC20H24BF3N4O4
Molecular Weight452.24 g/mol
Exact Mass452.18
IUPAC Name[(1R)-3-methyl-1-[[(2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)c1cnccn1)B(O)O
InChIInChI=1S/C20H24BF3N4O4/c1-12(2)9-17(21(31)32)28-18(29)15(27-19(30)16-11-25-7-8-26-16)10-13-3-5-14(6-4-13)20(22,23)24/h3-8,11-12,15,17,31-32H,9-10H2,1-2H3,(H,27,30)(H,28,29)/t15-,17-/m0/s1
InChIKeyYYSGKFYTJHUWRP-RDJZCZTQSA-N
XLogP1.38
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.24
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-3-methyl-1-[[(2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[(2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]butyl]boronic acid (CID 127027565) is [(1R)-3-methyl-1-[[(2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[(2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[(2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)c1cnccn1)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[(2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]butyl]boronic acid?
The InChIKey is YYSGKFYTJHUWRP-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H24BF3N4O4/c1-12(2)9-17(21(31)32)28-18(29)15(27-19(30)16-11-25-7-8-26-16)10-13-3-5-14(6-4-13)20(22,23)24/h3-8,11-12,15,17,31-32H,9-10H2,1-2H3,(H,27,30)(H,28,29)/t15-,17-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[(2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[(2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]butyl]boronic acid has a molecular weight of 452.24 g/mol, XLogP of 1.38, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[(2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 127027565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).