[(1R)-1-[[(2S)-2-benzyl-3-(2,5-dichlorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid

C22H26BCl2NO5S — CID 162039951

IUPAC[(1R)-1-[[(2S)-2-benzyl-3-(2,5-dichlorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid
SMILESO=C(N[C@@H](CC1CCC1)B(O)O)[C@H](Cc1ccccc1)CS(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C22H26BCl2NO5S/c24-18-9-10-19(25)20(13-18)32(30,31)14-17(11-15-5-2-1-3-6-15)22(27)26-21(23(28)29)12-16-7-4-8-16/h1-3,5-6,9-10,13,16-17,21,28-29H,4,7-8,11-12,14H2,(H,26,27)/t17-,21+/m1/s1
InChIKeyYXDJJMOQDVIPHU-UTKZUKDTSA-N
MW498.24 g/mol
LogP3.31
Rot. Bonds10

About [(1R)-1-[[(2S)-2-benzyl-3-(2,5-dichlorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid

[(1R)-1-[[(2S)-2-benzyl-3-(2,5-dichlorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid (PubChem CID 162039951) has the molecular formula C22H26BCl2NO5S and a molecular weight of 498.24 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-benzyl-3-(2,5-dichlorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-benzyl-3-(2,5-dichlorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid
PubChem CID162039951
Molecular FormulaC22H26BCl2NO5S
Molecular Weight498.24 g/mol
Exact Mass497.10
IUPAC Name[(1R)-1-[[(2S)-2-benzyl-3-(2,5-dichlorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid
SMILESO=C(N[C@@H](CC1CCC1)B(O)O)[C@H](Cc1ccccc1)CS(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C22H26BCl2NO5S/c24-18-9-10-19(25)20(13-18)32(30,31)14-17(11-15-5-2-1-3-6-15)22(27)26-21(23(28)29)12-16-7-4-8-16/h1-3,5-6,9-10,13,16-17,21,28-29H,4,7-8,11-12,14H2,(H,26,27)/t17-,21+/m1/s1
InChIKeyYXDJJMOQDVIPHU-UTKZUKDTSA-N
XLogP3.31
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.24
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[[(2S)-2-benzyl-3-(2,5-difluorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid
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[(1R)-1-[[2-benzyl-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid
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CID 58456064
[(1R)-2-cyclobutyl-1-[[(2S)-2-[(3-phenoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid
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CID 152856233
2,5-dichloro-N-[(2R)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]benzenesulfonamide
CID 30142830
[2-cyclopropyl-1-[[2-[(5-phenoxy-2-pyridinyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid
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CID 988036
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CID 22845077

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-benzyl-3-(2,5-dichlorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-benzyl-3-(2,5-dichlorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid (CID 162039951) is [(1R)-1-[[(2S)-2-benzyl-3-(2,5-dichlorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-benzyl-3-(2,5-dichlorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-benzyl-3-(2,5-dichlorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid is O=C(N[C@@H](CC1CCC1)B(O)O)[C@H](Cc1ccccc1)CS(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of [(1R)-1-[[(2S)-2-benzyl-3-(2,5-dichlorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid?
The InChIKey is YXDJJMOQDVIPHU-UTKZUKDTSA-N. The full InChI is InChI=1S/C22H26BCl2NO5S/c24-18-9-10-19(25)20(13-18)32(30,31)14-17(11-15-5-2-1-3-6-15)22(27)26-21(23(28)29)12-16-7-4-8-16/h1-3,5-6,9-10,13,16-17,21,28-29H,4,7-8,11-12,14H2,(H,26,27)/t17-,21+/m1/s1.
What are the key properties of [(1R)-1-[[(2S)-2-benzyl-3-(2,5-dichlorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid?
[(1R)-1-[[(2S)-2-benzyl-3-(2,5-dichlorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid has a molecular weight of 498.24 g/mol, XLogP of 3.31, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-benzyl-3-(2,5-dichlorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid is sourced from PubChem (CID 162039951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).