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

C13H21BN4O4 — CID 164621690

IUPAC[(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](C)NC(=O)c1cnccn1)B(O)O
InChIInChI=1S/C13H21BN4O4/c1-8(2)6-11(14(21)22)18-12(19)9(3)17-13(20)10-7-15-4-5-16-10/h4-5,7-9,11,21-22H,6H2,1-3H3,(H,17,20)(H,18,19)/t9-,11+/m1/s1
InChIKeyUPFKHKSTANNMRY-KOLCDFICSA-N
MW308.15 g/mol
LogP-0.86
Rot. Bonds7

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

[(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid (PubChem CID 164621690) has the molecular formula C13H21BN4O4 and a molecular weight of 308.15 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
PubChem CID164621690
Molecular FormulaC13H21BN4O4
Molecular Weight308.15 g/mol
Exact Mass308.17
IUPAC Name[(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](C)NC(=O)c1cnccn1)B(O)O
InChIInChI=1S/C13H21BN4O4/c1-8(2)6-11(14(21)22)18-12(19)9(3)17-13(20)10-7-15-4-5-16-10/h4-5,7-9,11,21-22H,6H2,1-3H3,(H,17,20)(H,18,19)/t9-,11+/m1/s1
InChIKeyUPFKHKSTANNMRY-KOLCDFICSA-N
XLogP-0.86
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.15
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid with MolForge

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Related Compounds

N-octylpyrazine-2-carboxamide
CID 1746086
[(1R)-1-[[(2S,3R)-3-hydroxy-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid
CID 24800539
[(1R)-3-methyl-1-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butyl]boronic acid
CID 53362657
Pyrazine-2-carboxylic acid [1-(1-ethylaminooxalyl-propylcarbamoyl)-3-methyl-butyl]-amide
CID 44353510
pyrazinoyl-Leu-Ile-Gly-Arg-Leu-Ile-NH2
CID 44433914
[(1R)-1-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
CID 53362597
[(1R)-1-[[(2S)-3-hydroxy-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid
CID 53362656
[(1R)-3-methyl-1-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid
CID 74767136
[(1R)-1-[[(2S)-3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
CID 145982669
[(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butyl]boronic acid
CID 164611518
Lonp1-IN-2
CID 164611915
[(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid
CID 164612283

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid (CID 164621690) is [(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)[C@@H](C)NC(=O)c1cnccn1)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
The InChIKey is UPFKHKSTANNMRY-KOLCDFICSA-N. The full InChI is InChI=1S/C13H21BN4O4/c1-8(2)6-11(14(21)22)18-12(19)9(3)17-13(20)10-7-15-4-5-16-10/h4-5,7-9,11,21-22H,6H2,1-3H3,(H,17,20)(H,18,19)/t9-,11+/m1/s1.
What are the key properties of [(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid has a molecular weight of 308.15 g/mol, XLogP of -0.86, 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-[[(2R)-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 164621690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).