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

C13H21BN4O5 — CID 53362597

IUPAC[(1R)-1-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)c1cnccn1)B(O)O
InChIInChI=1S/C13H21BN4O5/c1-8(2)5-11(14(22)23)18-13(21)10(7-19)17-12(20)9-6-15-3-4-16-9/h3-4,6,8,10-11,19,22-23H,5,7H2,1-2H3,(H,17,20)(H,18,21)/t10-,11-/m0/s1
InChIKeyQAKXRWXETVFKEW-QWRGUYRKSA-N
MW324.15 g/mol
LogP-1.89
Rot. Bonds8

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

[(1R)-1-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 53362597) has the molecular formula C13H21BN4O5 and a molecular weight of 324.15 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID53362597
Molecular FormulaC13H21BN4O5
Molecular Weight324.15 g/mol
Exact Mass324.16
IUPAC Name[(1R)-1-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)c1cnccn1)B(O)O
InChIInChI=1S/C13H21BN4O5/c1-8(2)5-11(14(22)23)18-13(21)10(7-19)17-12(20)9-6-15-3-4-16-9/h3-4,6,8,10-11,19,22-23H,5,7H2,1-2H3,(H,17,20)(H,18,21)/t10-,11-/m0/s1
InChIKeyQAKXRWXETVFKEW-QWRGUYRKSA-N
XLogP-1.89
TPSA144.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 5-1.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R)-1-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(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
[(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 164621690
[(1R)-1-[[(2R)-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentyl]boronic acid
CID 164629151
[(1R)-3-methyl-1-[[2-methyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 57655551
[(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]boronic acid
CID 46227313

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid (CID 53362597) is [(1R)-1-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)c1cnccn1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is QAKXRWXETVFKEW-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H21BN4O5/c1-8(2)5-11(14(22)23)18-13(21)10(7-19)17-12(20)9-6-15-3-4-16-9/h3-4,6,8,10-11,19,22-23H,5,7H2,1-2H3,(H,17,20)(H,18,21)/t10-,11-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 324.15 g/mol, XLogP of -1.89, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 53362597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).