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

C22H26BF2NO5S — CID 161464636

IUPAC[(1R)-1-[[(2S)-2-benzyl-3-(2,5-difluorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid
SMILESO=C(N[C@@H](CC1CCC1)B(O)O)[C@H](Cc1ccccc1)CS(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C22H26BF2NO5S/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
InChIKeyWCGMTCIXAVZPDJ-UTKZUKDTSA-N
MW465.33 g/mol
LogP2.28
Rot. Bonds10

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

[(1R)-1-[[(2S)-2-benzyl-3-(2,5-difluorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid (PubChem CID 161464636) has the molecular formula C22H26BF2NO5S and a molecular weight of 465.33 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-benzyl-3-(2,5-difluorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-benzyl-3-(2,5-difluorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid
PubChem CID161464636
Molecular FormulaC22H26BF2NO5S
Molecular Weight465.33 g/mol
Exact Mass465.16
IUPAC Name[(1R)-1-[[(2S)-2-benzyl-3-(2,5-difluorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid
SMILESO=C(N[C@@H](CC1CCC1)B(O)O)[C@H](Cc1ccccc1)CS(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C22H26BF2NO5S/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
InChIKeyWCGMTCIXAVZPDJ-UTKZUKDTSA-N
XLogP2.28
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 52.28
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-dichlorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid
CID 162039951
[(1R)-1-[[(2S)-2-benzyl-3-(4-pyridin-3-yloxyphenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid
CID 153232267
[(1R)-1-[[(2S)-2-benzyl-3-(5-phenoxypyrazin-2-yl)sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid
CID 58456045
[(1R)-1-[[2-benzyl-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid
CID 157469141
[(1R)-1-[[(2S)-2-([1]benzofuro[2,3-b]pyridin-6-ylsulfonylmethyl)-3-phenylpropanoyl]amino]-2-cyclopropylethyl]boronic acid
CID 58456064
[(1R)-2-cyclobutyl-1-[[(2S)-2-[(3-phenoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid
CID 59267346
[(1R)-1-[[(2R)-2-benzyl-4-oxo-4-(6-phenoxy-3-pyridinyl)butanoyl]amino]-2-cyclobutylethyl]boronic acid
CID 152856233
2-(cyclobutylmethyl)-3-(4-fluorophenyl)propanoic acid
CID 79418626
2-(cyclopentylmethyl)-3-(3-fluorophenyl)propanoic acid
CID 61343576
[2-cyclopropyl-1-[[2-[(5-phenoxy-2-pyridinyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid
CID 77291075
N-[(1-benzylpiperidin-4-yl)methyl]-2,5-difluorobenzenesulfonamide
CID 16887771
(2S)-2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3R,4S)-4-cyclobutyl-1-cyclohexyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide
CID 22845077

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-benzyl-3-(2,5-difluorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-benzyl-3-(2,5-difluorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid (CID 161464636) is [(1R)-1-[[(2S)-2-benzyl-3-(2,5-difluorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-benzyl-3-(2,5-difluorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-benzyl-3-(2,5-difluorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid is O=C(N[C@@H](CC1CCC1)B(O)O)[C@H](Cc1ccccc1)CS(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of [(1R)-1-[[(2S)-2-benzyl-3-(2,5-difluorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid?
The InChIKey is WCGMTCIXAVZPDJ-UTKZUKDTSA-N. The full InChI is InChI=1S/C22H26BF2NO5S/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-difluorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid?
[(1R)-1-[[(2S)-2-benzyl-3-(2,5-difluorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid has a molecular weight of 465.33 g/mol, XLogP of 2.28, 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-difluorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid is sourced from PubChem (CID 161464636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).