[3-methyl-4-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid

C19H25BN4O4 — CID 68718388

IUPAC[3-methyl-4-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
SMILESCC(CCB(O)O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1
InChIInChI=1S/C19H25BN4O4/c1-14(7-8-20(27)28)12-23-18(25)16(11-15-5-3-2-4-6-15)24-19(26)17-13-21-9-10-22-17/h2-6,9-10,13-14,16,27-28H,7-8,11-12H2,1H3,(H,23,25)(H,24,26)/t14?,16-/m0/s1
InChIKeyRUIGLNTWDDCDQW-WMCAAGNKSA-N
MW384.25 g/mol
LogP0.43
Rot. Bonds10

About [3-methyl-4-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid

[3-methyl-4-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid (PubChem CID 68718388) has the molecular formula C19H25BN4O4 and a molecular weight of 384.25 g/mol. Its IUPAC name is [3-methyl-4-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[3-methyl-4-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
PubChem CID68718388
Molecular FormulaC19H25BN4O4
Molecular Weight384.25 g/mol
Exact Mass384.20
IUPAC Name[3-methyl-4-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
SMILESCC(CCB(O)O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1
InChIInChI=1S/C19H25BN4O4/c1-14(7-8-20(27)28)12-23-18(25)16(11-15-5-3-2-4-6-15)24-19(26)17-13-21-9-10-22-17/h2-6,9-10,13-14,16,27-28H,7-8,11-12H2,1H3,(H,23,25)(H,24,26)/t14?,16-/m0/s1
InChIKeyRUIGLNTWDDCDQW-WMCAAGNKSA-N
XLogP0.43
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid
CID 123996973
methyl-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]borinic acid
CID 58700730
N-[(2S)-1-[[(E)-3-methylbut-1-enyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 163197279
[(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 50899661
N-[(2S)-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 88930226
5,5-dimethyl-2-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]hexanoic acid
CID 175532859
[(4R)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid
CID 159714062
N-[1-oxo-3-phenyl-1-[2-(pyridine-4-carbonyl)hydrazinyl]propan-2-yl]pyrazine-2-carboxamide
CID 146576189
N-[(2S,5R)-5-hydroxy-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 165039002
[(1R)-1-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(pyrazine-2-carbonylamino)octanoyl]amino]-3-methylbutyl]boronic acid
CID 146983323
[2-phenyl-1-[[2-(pyrazine-2-carbonylamino)acetyl]amino]ethyl]boronic acid
CID 142596570
N-[(2S,5R)-5-(hydroxymethyl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 58336678

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
The IUPAC name of [3-methyl-4-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid (CID 68718388) is [3-methyl-4-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [3-methyl-4-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
The canonical SMILES for [3-methyl-4-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid is CC(CCB(O)O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1.
What is the InChIKey of [3-methyl-4-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
The InChIKey is RUIGLNTWDDCDQW-WMCAAGNKSA-N. The full InChI is InChI=1S/C19H25BN4O4/c1-14(7-8-20(27)28)12-23-18(25)16(11-15-5-3-2-4-6-15)24-19(26)17-13-21-9-10-22-17/h2-6,9-10,13-14,16,27-28H,7-8,11-12H2,1H3,(H,23,25)(H,24,26)/t14?,16-/m0/s1.
What are the key properties of [3-methyl-4-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
[3-methyl-4-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid has a molecular weight of 384.25 g/mol, XLogP of 0.43, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 68718388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).