[(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-(pyrazol-1-ylmethyl)butanoyl]amino]-3-methylbutyl]boronic acid

C23H34BN3O4 — CID 58301576

IUPAC[(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-(pyrazol-1-ylmethyl)butanoyl]amino]-3-methylbutyl]boronic acid
SMILESCCCCc1ccc(C(=O)C[C@@H](Cn2cccn2)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
InChIInChI=1S/C23H34BN3O4/c1-4-5-7-18-8-10-19(11-9-18)21(28)15-20(16-27-13-6-12-25-27)23(29)26-22(24(30)31)14-17(2)3/h6,8-13,17,20,22,30-31H,4-5,7,14-16H2,1-3H3,(H,26,29)/t20-,22-/m0/s1
InChIKeyFYLXFJLWZLHGSG-UNMCSNQZSA-N
MW427.35 g/mol
LogP2.66
Rot. Bonds13

About [(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-(pyrazol-1-ylmethyl)butanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-(pyrazol-1-ylmethyl)butanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 58301576) has the molecular formula C23H34BN3O4 and a molecular weight of 427.35 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-(pyrazol-1-ylmethyl)butanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-(pyrazol-1-ylmethyl)butanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID58301576
Molecular FormulaC23H34BN3O4
Molecular Weight427.35 g/mol
Exact Mass427.26
IUPAC Name[(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-(pyrazol-1-ylmethyl)butanoyl]amino]-3-methylbutyl]boronic acid
SMILESCCCCc1ccc(C(=O)C[C@@H](Cn2cccn2)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
InChIInChI=1S/C23H34BN3O4/c1-4-5-7-18-8-10-19(11-9-18)21(28)15-20(16-27-13-6-12-25-27)23(29)26-22(24(30)31)14-17(2)3/h6,8-13,17,20,22,30-31H,4-5,7,14-16H2,1-3H3,(H,26,29)/t20-,22-/m0/s1
InChIKeyFYLXFJLWZLHGSG-UNMCSNQZSA-N
XLogP2.66
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[[(2S)-4-(4-butylphenyl)-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 58302020
[(1R)-1-[[(2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 58301973
[(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]butanoyl]amino]-3-methylbutyl]boronic acid
CID 159930299
1-(4-butylphenyl)-3-methylbutan-1-one
CID 43160107
[(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride
CID 162332531
[(1R)-3-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoyl]amino]butyl]boronic acid
CID 143011368
[(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid
CID 158525934
[(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-methylbutyl]boronic acid
CID 58301733
5-(4-butylphenyl)-3-methyl-5-oxopentanoic acid
CID 2757308
[(1R)-3-methyl-1-[[(2S)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]tridecanoyl]amino]butyl]boronic acid
CID 58301607
[(1R)-1-[[(2S,3R)-2-[(4-butylbenzoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutoxy]boronic acid
CID 142779704
[(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 161331191

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-(pyrazol-1-ylmethyl)butanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-(pyrazol-1-ylmethyl)butanoyl]amino]-3-methylbutyl]boronic acid (CID 58301576) is [(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-(pyrazol-1-ylmethyl)butanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-(pyrazol-1-ylmethyl)butanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-(pyrazol-1-ylmethyl)butanoyl]amino]-3-methylbutyl]boronic acid is CCCCc1ccc(C(=O)C[C@@H](Cn2cccn2)C(=O)N[C@@H](CC(C)C)B(O)O)cc1.
What is the InChIKey of [(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-(pyrazol-1-ylmethyl)butanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is FYLXFJLWZLHGSG-UNMCSNQZSA-N. The full InChI is InChI=1S/C23H34BN3O4/c1-4-5-7-18-8-10-19(11-9-18)21(28)15-20(16-27-13-6-12-25-27)23(29)26-22(24(30)31)14-17(2)3/h6,8-13,17,20,22,30-31H,4-5,7,14-16H2,1-3H3,(H,26,29)/t20-,22-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-(pyrazol-1-ylmethyl)butanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-(pyrazol-1-ylmethyl)butanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 427.35 g/mol, XLogP of 2.66, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-(pyrazol-1-ylmethyl)butanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 58301576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).