[(1R)-1-[[3-(4-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid

C19H24BClN4O4 — CID 45139395

IUPAC[(1R)-1-[[3-(4-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CC(NC(=O)c1cnccn1)c1ccc(Cl)cc1)B(O)O
InChIInChI=1S/C19H24BClN4O4/c1-12(2)9-17(20(28)29)25-18(26)10-15(13-3-5-14(21)6-4-13)24-19(27)16-11-22-7-8-23-16/h3-8,11-12,15,17,28-29H,9-10H2,1-2H3,(H,24,27)(H,25,26)/t15?,17-/m0/s1
InChIKeyDDXBOJCFXBLULG-LWKPJOBUSA-N
MW418.69 g/mol
LogP1.53
Rot. Bonds9

About [(1R)-1-[[3-(4-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[3-(4-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 45139395) has the molecular formula C19H24BClN4O4 and a molecular weight of 418.69 g/mol. Its IUPAC name is [(1R)-1-[[3-(4-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[3-(4-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID45139395
Molecular FormulaC19H24BClN4O4
Molecular Weight418.69 g/mol
Exact Mass418.16
IUPAC Name[(1R)-1-[[3-(4-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CC(NC(=O)c1cnccn1)c1ccc(Cl)cc1)B(O)O
InChIInChI=1S/C19H24BClN4O4/c1-12(2)9-17(20(28)29)25-18(26)10-15(13-3-5-14(21)6-4-13)24-19(27)16-11-22-7-8-23-16/h3-8,11-12,15,17,28-29H,9-10H2,1-2H3,(H,24,27)(H,25,26)/t15?,17-/m0/s1
InChIKeyDDXBOJCFXBLULG-LWKPJOBUSA-N
XLogP1.53
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.69
LogP ≤ 51.53
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

[(1R)-3-methyl-1-[[3-(4-methylphenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 45139393
methyl (3R)-3-(4-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoate
CID 27700837
[(1R)-3-methyl-1-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid
CID 74767136
[1-[[3-benzamido-3-(4-fluorophenyl)propanoyl]amino]-3-methylbutyl]boronic acid
CID 75307019
3-(4-tert-butylphenyl)-3-(pyrazine-2-carbonylamino)propanoic acid
CID 119210009
[(4R)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid
CID 159714062
[(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 50899661
[(1R)-1-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(pyrazine-2-carbonylamino)octanoyl]amino]-3-methylbutyl]boronic acid
CID 146983323
N-[2-[[(1R)-1-hydroxy-3-methylbutyl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 144733404
[(1R)-1-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenyl-5-(pyrazine-2-carbonylamino)hexanoyl]amino]-3-methylbutyl]boronic acid
CID 147280744
methyl-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]borinic acid
CID 58700730
[(1R)-3-methyl-1-[[3-(1-methylimidazol-2-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 174052212

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[3-(4-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[3-(4-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid (CID 45139395) is [(1R)-1-[[3-(4-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[3-(4-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[3-(4-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)CC(NC(=O)c1cnccn1)c1ccc(Cl)cc1)B(O)O.
What is the InChIKey of [(1R)-1-[[3-(4-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is DDXBOJCFXBLULG-LWKPJOBUSA-N. The full InChI is InChI=1S/C19H24BClN4O4/c1-12(2)9-17(20(28)29)25-18(26)10-15(13-3-5-14(21)6-4-13)24-19(27)16-11-22-7-8-23-16/h3-8,11-12,15,17,28-29H,9-10H2,1-2H3,(H,24,27)(H,25,26)/t15?,17-/m0/s1.
What are the key properties of [(1R)-1-[[3-(4-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[3-(4-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 418.69 g/mol, XLogP of 1.53, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[3-(4-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 45139395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).