[(1R)-3-methyl-1-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butyl]boronic acid

C12H19BN4O4 — CID 53362657

IUPAC[(1R)-3-methyl-1-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cnccn1)B(O)O
InChIInChI=1S/C12H19BN4O4/c1-8(2)5-10(13(20)21)17-11(18)7-16-12(19)9-6-14-3-4-15-9/h3-4,6,8,10,20-21H,5,7H2,1-2H3,(H,16,19)(H,17,18)/t10-/m0/s1
InChIKeyKEYHIYCBPNFJKV-JTQLQIEISA-N
MW294.12 g/mol
LogP-1.25
Rot. Bonds7

About [(1R)-3-methyl-1-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butyl]boronic acid (PubChem CID 53362657) has the molecular formula C12H19BN4O4 and a molecular weight of 294.12 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butyl]boronic acid
PubChem CID53362657
Molecular FormulaC12H19BN4O4
Molecular Weight294.12 g/mol
Exact Mass294.15
IUPAC Name[(1R)-3-methyl-1-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cnccn1)B(O)O
InChIInChI=1S/C12H19BN4O4/c1-8(2)5-10(13(20)21)17-11(18)7-16-12(19)9-6-14-3-4-15-9/h3-4,6,8,10,20-21H,5,7H2,1-2H3,(H,16,19)(H,17,18)/t10-/m0/s1
InChIKeyKEYHIYCBPNFJKV-JTQLQIEISA-N
XLogP-1.25
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.12
LogP ≤ 5-1.25
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-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butyl]boronic acid (CID 53362657) is [(1R)-3-methyl-1-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)CNC(=O)c1cnccn1)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butyl]boronic acid?
The InChIKey is KEYHIYCBPNFJKV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19BN4O4/c1-8(2)5-10(13(20)21)17-11(18)7-16-12(19)9-6-14-3-4-15-9/h3-4,6,8,10,20-21H,5,7H2,1-2H3,(H,16,19)(H,17,18)/t10-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butyl]boronic acid has a molecular weight of 294.12 g/mol, XLogP of -1.25, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butyl]boronic acid is sourced from PubChem (CID 53362657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).