[(1R)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid

C19H24BFN4O4 — CID 24861289

IUPAC[(1R)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cnccn1)B(O)O
InChIInChI=1S/C19H24BFN4O4/c1-12(2)9-17(20(28)29)25-18(26)15(10-13-3-5-14(21)6-4-13)24-19(27)16-11-22-7-8-23-16/h3-8,11-12,15,17,28-29H,9-10H2,1-2H3,(H,24,27)(H,25,26)/t15-,17-/m0/s1
InChIKeyAYMHFGFFCJQPHO-RDJZCZTQSA-N
MW402.24 g/mol
LogP0.50
Rot. Bonds9

About [(1R)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 24861289) has the molecular formula C19H24BFN4O4 and a molecular weight of 402.24 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID24861289
Molecular FormulaC19H24BFN4O4
Molecular Weight402.24 g/mol
Exact Mass402.19
IUPAC Name[(1R)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cnccn1)B(O)O
InChIInChI=1S/C19H24BFN4O4/c1-12(2)9-17(20(28)29)25-18(26)15(10-13-3-5-14(21)6-4-13)24-19(27)16-11-22-7-8-23-16/h3-8,11-12,15,17,28-29H,9-10H2,1-2H3,(H,24,27)(H,25,26)/t15-,17-/m0/s1
InChIKeyAYMHFGFFCJQPHO-RDJZCZTQSA-N
XLogP0.50
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 50.50
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)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid (CID 24861289) is [(1R)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cnccn1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is AYMHFGFFCJQPHO-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H24BFN4O4/c1-12(2)9-17(20(28)29)25-18(26)15(10-13-3-5-14(21)6-4-13)24-19(27)16-11-22-7-8-23-16/h3-8,11-12,15,17,28-29H,9-10H2,1-2H3,(H,24,27)(H,25,26)/t15-,17-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 402.24 g/mol, XLogP of 0.50, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 24861289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).