[(1R)-1-[[(2S)-2-(methanesulfonamido)-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid

C14H24BN3O5S — CID 44583188

IUPAC[(1R)-1-[[(2S)-2-(methanesulfonamido)-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cccnc1)NS(C)(=O)=O)B(O)O
InChIInChI=1S/C14H24BN3O5S/c1-10(2)7-13(15(20)21)17-14(19)12(18-24(3,22)23)8-11-5-4-6-16-9-11/h4-6,9-10,12-13,18,20-21H,7-8H2,1-3H3,(H,17,19)/t12-,13-/m0/s1
InChIKeyOXSPZRIXADOFFD-STQMWFEESA-N
MW357.24 g/mol
LogP-0.92
Rot. Bonds9

About [(1R)-1-[[(2S)-2-(methanesulfonamido)-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-2-(methanesulfonamido)-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 44583188) has the molecular formula C14H24BN3O5S and a molecular weight of 357.24 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-(methanesulfonamido)-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-(methanesulfonamido)-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID44583188
Molecular FormulaC14H24BN3O5S
Molecular Weight357.24 g/mol
Exact Mass357.15
IUPAC Name[(1R)-1-[[(2S)-2-(methanesulfonamido)-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cccnc1)NS(C)(=O)=O)B(O)O
InChIInChI=1S/C14H24BN3O5S/c1-10(2)7-13(15(20)21)17-14(19)12(18-24(3,22)23)8-11-5-4-6-16-9-11/h4-6,9-10,12-13,18,20-21H,7-8H2,1-3H3,(H,17,19)/t12-,13-/m0/s1
InChIKeyOXSPZRIXADOFFD-STQMWFEESA-N
XLogP-0.92
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 5-0.92
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-[[(2S)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanoyl]amino]butyl]boronic acid
CID 24861288
[(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 50899661
methyl-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]borinic acid
CID 58700730
[3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid
CID 3850789
[(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 118989385
[(1R)-1-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(pyrazine-2-carbonylamino)octanoyl]amino]-3-methylbutyl]boronic acid
CID 146983323
[(1R)-1-[[(2S)-2-(benzylsulfonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid
CID 165382079
1-methylsulfonyl-3-pyridin-3-ylpropan-2-ol
CID 115832186
2-[(4-bromophenyl)sulfonylamino]-N-hydroxy-3-pyridin-3-ylpropanamide
CID 22004279
[4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid
CID 123996973
[(1R)-3-methyl-1-[[(2S)-2-(naphthalene-1-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid
CID 102483235
[(1R)-1-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenyl-5-(pyrazine-2-carbonylamino)hexanoyl]amino]-3-methylbutyl]boronic acid
CID 147280744

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-(methanesulfonamido)-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-(methanesulfonamido)-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid (CID 44583188) is [(1R)-1-[[(2S)-2-(methanesulfonamido)-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-(methanesulfonamido)-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-(methanesulfonamido)-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1cccnc1)NS(C)(=O)=O)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-(methanesulfonamido)-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is OXSPZRIXADOFFD-STQMWFEESA-N. The full InChI is InChI=1S/C14H24BN3O5S/c1-10(2)7-13(15(20)21)17-14(19)12(18-24(3,22)23)8-11-5-4-6-16-9-11/h4-6,9-10,12-13,18,20-21H,7-8H2,1-3H3,(H,17,19)/t12-,13-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-(methanesulfonamido)-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-2-(methanesulfonamido)-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 357.24 g/mol, XLogP of -0.92, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-(methanesulfonamido)-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 44583188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).