[(1R)-1-[[(2S,3R)-3-hydroxy-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid

C14H23BN4O5 — CID 24800539

IUPAC[(1R)-1-[[(2S,3R)-3-hydroxy-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)[C@@H](C)O)B(O)O
InChIInChI=1S/C14H23BN4O5/c1-8(2)6-11(15(23)24)18-14(22)12(9(3)20)19-13(21)10-7-16-4-5-17-10/h4-5,7-9,11-12,20,23-24H,6H2,1-3H3,(H,18,22)(H,19,21)/t9-,11+,12+/m1/s1
InChIKeyFNPUFSWPJDYPRV-USWWRNFRSA-N
MW338.17 g/mol
LogP-1.50
Rot. Bonds8

About [(1R)-1-[[(2S,3R)-3-hydroxy-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S,3R)-3-hydroxy-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 24800539) has the molecular formula C14H23BN4O5 and a molecular weight of 338.17 g/mol. Its IUPAC name is [(1R)-1-[[(2S,3R)-3-hydroxy-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S,3R)-3-hydroxy-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID24800539
Molecular FormulaC14H23BN4O5
Molecular Weight338.17 g/mol
Exact Mass338.18
IUPAC Name[(1R)-1-[[(2S,3R)-3-hydroxy-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)[C@@H](C)O)B(O)O
InChIInChI=1S/C14H23BN4O5/c1-8(2)6-11(15(23)24)18-14(22)12(9(3)20)19-13(21)10-7-16-4-5-17-10/h4-5,7-9,11-12,20,23-24H,6H2,1-3H3,(H,18,22)(H,19,21)/t9-,11+,12+/m1/s1
InChIKeyFNPUFSWPJDYPRV-USWWRNFRSA-N
XLogP-1.50
TPSA144.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 5-1.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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,3R)-3-hydroxy-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S,3R)-3-hydroxy-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid (CID 24800539) is [(1R)-1-[[(2S,3R)-3-hydroxy-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S,3R)-3-hydroxy-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S,3R)-3-hydroxy-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)[C@@H](C)O)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S,3R)-3-hydroxy-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is FNPUFSWPJDYPRV-USWWRNFRSA-N. The full InChI is InChI=1S/C14H23BN4O5/c1-8(2)6-11(15(23)24)18-14(22)12(9(3)20)19-13(21)10-7-16-4-5-17-10/h4-5,7-9,11-12,20,23-24H,6H2,1-3H3,(H,18,22)(H,19,21)/t9-,11+,12+/m1/s1.
What are the key properties of [(1R)-1-[[(2S,3R)-3-hydroxy-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S,3R)-3-hydroxy-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 338.17 g/mol, XLogP of -1.50, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S,3R)-3-hydroxy-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 24800539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).