[(1R)-2-cyclobutyl-1-[[(2S)-2-[(3-phenoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid

C27H31BN2O6S — CID 59267346

IUPAC[(1R)-2-cyclobutyl-1-[[(2S)-2-[(3-phenoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid
SMILESO=C(N[C@@H](CC1CCC1)B(O)O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C27H31BN2O6S/c31-27(29-26(28(32)33)18-21-11-7-12-21)25(17-20-9-3-1-4-10-20)30-37(34,35)24-16-8-15-23(19-24)36-22-13-5-2-6-14-22/h1-6,8-10,13-16,19,21,25-26,30,32-33H,7,11-12,17-18H2,(H,29,31)/t25-,26-/m0/s1
InChIKeyOZCSBIMSMBJUSE-UIOOFZCWSA-N
MW522.43 g/mol
LogP3.06
Rot. Bonds12

About [(1R)-2-cyclobutyl-1-[[(2S)-2-[(3-phenoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid

[(1R)-2-cyclobutyl-1-[[(2S)-2-[(3-phenoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid (PubChem CID 59267346) has the molecular formula C27H31BN2O6S and a molecular weight of 522.43 g/mol. Its IUPAC name is [(1R)-2-cyclobutyl-1-[[(2S)-2-[(3-phenoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-cyclobutyl-1-[[(2S)-2-[(3-phenoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid
PubChem CID59267346
Molecular FormulaC27H31BN2O6S
Molecular Weight522.43 g/mol
Exact Mass522.20
IUPAC Name[(1R)-2-cyclobutyl-1-[[(2S)-2-[(3-phenoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid
SMILESO=C(N[C@@H](CC1CCC1)B(O)O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C27H31BN2O6S/c31-27(29-26(28(32)33)18-21-11-7-12-21)25(17-20-9-3-1-4-10-20)30-37(34,35)24-16-8-15-23(19-24)36-22-13-5-2-6-14-22/h1-6,8-10,13-16,19,21,25-26,30,32-33H,7,11-12,17-18H2,(H,29,31)/t25-,26-/m0/s1
InChIKeyOZCSBIMSMBJUSE-UIOOFZCWSA-N
XLogP3.06
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-2-cyclobutyl-1-[[(2S)-2-[(3-phenoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid with MolForge

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Launch Full Analysis

Related Compounds

[2-cyclopropyl-1-[[2-[(5-phenoxy-2-pyridinyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid
CID 77291075
[(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-[[(2R)-2-benzyl-4-oxo-4-(6-phenoxy-3-pyridinyl)butanoyl]amino]-2-cyclobutylethyl]boronic acid
CID 152856233
[(1R)-1-[[(2S)-2-benzyl-3-(2,5-difluorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid
CID 161464636
2-[(3-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 4075518
[(1R)-1-[[(2S)-2-benzyl-3-(2,5-dichlorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid
CID 162039951
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(4-phenoxyphenyl)-3-phenylpropanamide
CID 94860915
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 43870729
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(4-phenoxyphenyl)-3-phenylpropanamide
CID 94863245
[(1R)-1-[[2-benzyl-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid
CID 157469141
(2S)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 30167333

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-cyclobutyl-1-[[(2S)-2-[(3-phenoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-cyclobutyl-1-[[(2S)-2-[(3-phenoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid (CID 59267346) is [(1R)-2-cyclobutyl-1-[[(2S)-2-[(3-phenoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-cyclobutyl-1-[[(2S)-2-[(3-phenoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-cyclobutyl-1-[[(2S)-2-[(3-phenoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid is O=C(N[C@@H](CC1CCC1)B(O)O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of [(1R)-2-cyclobutyl-1-[[(2S)-2-[(3-phenoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid?
The InChIKey is OZCSBIMSMBJUSE-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H31BN2O6S/c31-27(29-26(28(32)33)18-21-11-7-12-21)25(17-20-9-3-1-4-10-20)30-37(34,35)24-16-8-15-23(19-24)36-22-13-5-2-6-14-22/h1-6,8-10,13-16,19,21,25-26,30,32-33H,7,11-12,17-18H2,(H,29,31)/t25-,26-/m0/s1.
What are the key properties of [(1R)-2-cyclobutyl-1-[[(2S)-2-[(3-phenoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid?
[(1R)-2-cyclobutyl-1-[[(2S)-2-[(3-phenoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid has a molecular weight of 522.43 g/mol, XLogP of 3.06, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-cyclobutyl-1-[[(2S)-2-[(3-phenoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid is sourced from PubChem (CID 59267346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).