[(1R)-1-[[(2S)-2-benzyl-3-(4-pyridin-3-yloxyphenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid

C27H31BN2O6S — CID 153232267

IUPAC[(1R)-1-[[(2S)-2-benzyl-3-(4-pyridin-3-yloxyphenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid
SMILESO=C(N[C@@H](CC1CCC1)B(O)O)[C@H](Cc1ccccc1)CS(=O)(=O)c1ccc(Oc2cccnc2)cc1
InChIInChI=1S/C27H31BN2O6S/c31-27(30-26(28(32)33)17-21-8-4-9-21)22(16-20-6-2-1-3-7-20)19-37(34,35)25-13-11-23(12-14-25)36-24-10-5-15-29-18-24/h1-3,5-7,10-15,18,21-22,26,32-33H,4,8-9,16-17,19H2,(H,30,31)/t22-,26+/m1/s1
InChIKeyWPUKZPISCVYUCQ-GJZUVCINSA-N
MW522.43 g/mol
LogP3.19
Rot. Bonds12

About [(1R)-1-[[(2S)-2-benzyl-3-(4-pyridin-3-yloxyphenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid

[(1R)-1-[[(2S)-2-benzyl-3-(4-pyridin-3-yloxyphenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid (PubChem CID 153232267) has the molecular formula C27H31BN2O6S and a molecular weight of 522.43 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-benzyl-3-(4-pyridin-3-yloxyphenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-benzyl-3-(4-pyridin-3-yloxyphenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid
PubChem CID153232267
Molecular FormulaC27H31BN2O6S
Molecular Weight522.43 g/mol
Exact Mass522.20
IUPAC Name[(1R)-1-[[(2S)-2-benzyl-3-(4-pyridin-3-yloxyphenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid
SMILESO=C(N[C@@H](CC1CCC1)B(O)O)[C@H](Cc1ccccc1)CS(=O)(=O)c1ccc(Oc2cccnc2)cc1
InChIInChI=1S/C27H31BN2O6S/c31-27(30-26(28(32)33)17-21-8-4-9-21)22(16-20-6-2-1-3-7-20)19-37(34,35)25-13-11-23(12-14-25)36-24-10-5-15-29-18-24/h1-3,5-7,10-15,18,21-22,26,32-33H,4,8-9,16-17,19H2,(H,30,31)/t22-,26+/m1/s1
InChIKeyWPUKZPISCVYUCQ-GJZUVCINSA-N
XLogP3.19
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[[(2S)-2-benzyl-3-(5-phenoxypyrazin-2-yl)sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid
CID 58456045
[(1R)-1-[[(2S)-2-benzyl-3-(2,5-difluorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid
CID 161464636
[(1R)-2-cyclobutyl-1-[[(2S)-2-[(3-phenoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid
CID 59267346
[(1R)-1-[[(2S)-2-benzyl-3-(2,5-dichlorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid
CID 162039951
[(1R)-1-[[(2R)-2-benzyl-4-oxo-4-(6-phenoxy-3-pyridinyl)butanoyl]amino]-2-cyclobutylethyl]boronic acid
CID 152856233
[2-cyclopropyl-1-[[2-[(5-phenoxy-2-pyridinyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid
CID 77291075
[(1R)-1-[[(2S)-2-([1]benzofuro[2,3-b]pyridin-6-ylsulfonylmethyl)-3-phenylpropanoyl]amino]-2-cyclopropylethyl]boronic acid
CID 58456064
[(1R)-1-[[2-benzyl-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid
CID 157469141
(2R)-2-benzyl-N-[4-(cyclobutylmethylsulfonyl)phenyl]-4-oxo-4-pyridin-3-ylbutanamide;molecular hydrogen
CID 167631512
[1-[[(Z)-2-benzyl-3-[[4-(pyridin-3-ylamino)phenyl]sulfonylamino]prop-2-enoyl]amino]-2-cyclopropylethyl]boronic acid
CID 123315269
(2R)-N-hydroxy-2-[(4-phenoxyphenyl)sulfonylamino]-3-pyridin-3-ylpropanamide
CID 10216362
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-4-pyridin-3-yloxybenzamide
CID 49083866

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-benzyl-3-(4-pyridin-3-yloxyphenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-benzyl-3-(4-pyridin-3-yloxyphenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid (CID 153232267) is [(1R)-1-[[(2S)-2-benzyl-3-(4-pyridin-3-yloxyphenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-benzyl-3-(4-pyridin-3-yloxyphenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-benzyl-3-(4-pyridin-3-yloxyphenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid is O=C(N[C@@H](CC1CCC1)B(O)O)[C@H](Cc1ccccc1)CS(=O)(=O)c1ccc(Oc2cccnc2)cc1.
What is the InChIKey of [(1R)-1-[[(2S)-2-benzyl-3-(4-pyridin-3-yloxyphenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid?
The InChIKey is WPUKZPISCVYUCQ-GJZUVCINSA-N. The full InChI is InChI=1S/C27H31BN2O6S/c31-27(30-26(28(32)33)17-21-8-4-9-21)22(16-20-6-2-1-3-7-20)19-37(34,35)25-13-11-23(12-14-25)36-24-10-5-15-29-18-24/h1-3,5-7,10-15,18,21-22,26,32-33H,4,8-9,16-17,19H2,(H,30,31)/t22-,26+/m1/s1.
What are the key properties of [(1R)-1-[[(2S)-2-benzyl-3-(4-pyridin-3-yloxyphenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid?
[(1R)-1-[[(2S)-2-benzyl-3-(4-pyridin-3-yloxyphenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid has a molecular weight of 522.43 g/mol, XLogP of 3.19, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-benzyl-3-(4-pyridin-3-yloxyphenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid is sourced from PubChem (CID 153232267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).