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

C15H25BN4O5 — CID 53362656

IUPAC[(1R)-1-[[(2S)-3-hydroxy-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)O)B(O)O
InChIInChI=1S/C15H25BN4O5/c1-9(2)7-11(16(24)25)19-14(22)12(15(3,4)23)20-13(21)10-8-17-5-6-18-10/h5-6,8-9,11-12,23-25H,7H2,1-4H3,(H,19,22)(H,20,21)/t11-,12+/m0/s1
InChIKeyHCNDLGWJBPXHMI-NWDGAFQWSA-N
MW352.20 g/mol
LogP-1.11
Rot. Bonds8

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

[(1R)-1-[[(2S)-3-hydroxy-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 53362656) has the molecular formula C15H25BN4O5 and a molecular weight of 352.20 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-3-hydroxy-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-3-hydroxy-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID53362656
Molecular FormulaC15H25BN4O5
Molecular Weight352.20 g/mol
Exact Mass352.19
IUPAC Name[(1R)-1-[[(2S)-3-hydroxy-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)O)B(O)O
InChIInChI=1S/C15H25BN4O5/c1-9(2)7-11(16(24)25)19-14(22)12(15(3,4)23)20-13(21)10-8-17-5-6-18-10/h5-6,8-9,11-12,23-25H,7H2,1-4H3,(H,19,22)(H,20,21)/t11-,12+/m0/s1
InChIKeyHCNDLGWJBPXHMI-NWDGAFQWSA-N
XLogP-1.11
TPSA144.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 5-1.11
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-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid with MolForge

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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
Pyrazine-2-carboxylic acid [1-(1-ethylaminooxalyl-propylcarbamoyl)-3-methyl-butyl]-amide
CID 44353510
[(1R)-1-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
CID 53362597
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-3-hydroxy-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-3-hydroxy-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid (CID 53362656) is [(1R)-1-[[(2S)-3-hydroxy-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-3-hydroxy-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-3-hydroxy-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)O)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-3-hydroxy-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is HCNDLGWJBPXHMI-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H25BN4O5/c1-9(2)7-11(16(24)25)19-14(22)12(15(3,4)23)20-13(21)10-8-17-5-6-18-10/h5-6,8-9,11-12,23-25H,7H2,1-4H3,(H,19,22)(H,20,21)/t11-,12+/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-3-hydroxy-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-3-hydroxy-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 352.20 g/mol, XLogP of -1.11, 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-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 53362656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).