[(1R)-4-(4-hydroxyphenyl)-1-[[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid

C18H23BN4O6 — CID 174051867

About [(1R)-4-(4-hydroxyphenyl)-1-[[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid

[(1R)-4-(4-hydroxyphenyl)-1-[[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid (PubChem CID 174051867) has the molecular formula C18H23BN4O6 and a molecular weight of 402.22 g/mol. Its IUPAC name is [(1R)-4-(4-hydroxyphenyl)-1-[[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-4-(4-hydroxyphenyl)-1-[[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
• PubChem CID: 174051867
• Molecular Formula: C18H23BN4O6
• Molecular Weight: 402.22 g/mol
• Exact Mass: 402.17
• IUPAC Name: [(1R)-4-(4-hydroxyphenyl)-1-[[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
• SMILES: O=C(NC(CO)C(=O)N[C@@H](CCCc1ccc(O)cc1)B(O)O)c1cnccn1
• InChI: InChI=1S/C18H23BN4O6/c24-11-15(22-17(26)14-10-20-8-9-21-14)18(27)23-16(19(28)29)3-1-2-12-4-6-13(25)7-5-12/h4-10,15-16,24-25,28-29H,1-3,11H2,(H,22,26)(H,23,27)/t15?,16-/m0/s1
• InChIKey: JCGVOBBTVSBDCD-LYKKTTPLSA-N
• XLogP: -1.21
• TPSA: 164.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.22
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-4-(4-hydroxyphenyl)-1-[[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid?

The IUPAC name of [(1R)-4-(4-hydroxyphenyl)-1-[[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid (CID 174051867) is [(1R)-4-(4-hydroxyphenyl)-1-[[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid.

What is the SMILES notation for [(1R)-4-(4-hydroxyphenyl)-1-[[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid?

The canonical SMILES for [(1R)-4-(4-hydroxyphenyl)-1-[[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid is O=C(NC(CO)C(=O)N[C@@H](CCCc1ccc(O)cc1)B(O)O)c1cnccn1.

What is the InChIKey of [(1R)-4-(4-hydroxyphenyl)-1-[[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid?

The InChIKey is JCGVOBBTVSBDCD-LYKKTTPLSA-N. The full InChI is InChI=1S/C18H23BN4O6/c24-11-15(22-17(26)14-10-20-8-9-21-14)18(27)23-16(19(28)29)3-1-2-12-4-6-13(25)7-5-12/h4-10,15-16,24-25,28-29H,1-3,11H2,(H,22,26)(H,23,27)/t15?,16-/m0/s1.

What are the key properties of [(1R)-4-(4-hydroxyphenyl)-1-[[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid?

[(1R)-4-(4-hydroxyphenyl)-1-[[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid has a molecular weight of 402.22 g/mol, XLogP of -1.21, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-4-(4-hydroxyphenyl)-1-[[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 174051867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).