[3-[2-[[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylcyclohexyl)propan-2-yl]amino]-2-oxoethyl]cyclohexyl]boronic acid

C18H33BFNO6S — CID 140646813

IUPAC[3-[2-[[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylcyclohexyl)propan-2-yl]amino]-2-oxoethyl]cyclohexyl]boronic acid
SMILESCS(=O)(=O)C1CCC([C@H](O)C(CF)NC(=O)CC2CCCC(B(O)O)C2)CC1
InChIInChI=1S/C18H33BFNO6S/c1-28(26,27)15-7-5-13(6-8-15)18(23)16(11-20)21-17(22)10-12-3-2-4-14(9-12)19(24)25/h12-16,18,23-25H,2-11H2,1H3,(H,21,22)/t12?,13?,14?,15?,16?,18-/m0/s1
InChIKeySOIPOWWSFZAMGI-ZDXCPUMJSA-N
MW421.34 g/mol
LogP0.83
Rot. Bonds8

About [3-[2-[[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylcyclohexyl)propan-2-yl]amino]-2-oxoethyl]cyclohexyl]boronic acid

[3-[2-[[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylcyclohexyl)propan-2-yl]amino]-2-oxoethyl]cyclohexyl]boronic acid (PubChem CID 140646813) has the molecular formula C18H33BFNO6S and a molecular weight of 421.34 g/mol. Its IUPAC name is [3-[2-[[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylcyclohexyl)propan-2-yl]amino]-2-oxoethyl]cyclohexyl]boronic acid.

Molecular Properties

Compound Name[3-[2-[[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylcyclohexyl)propan-2-yl]amino]-2-oxoethyl]cyclohexyl]boronic acid
PubChem CID140646813
Molecular FormulaC18H33BFNO6S
Molecular Weight421.34 g/mol
Exact Mass421.21
IUPAC Name[3-[2-[[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylcyclohexyl)propan-2-yl]amino]-2-oxoethyl]cyclohexyl]boronic acid
SMILESCS(=O)(=O)C1CCC([C@H](O)C(CF)NC(=O)CC2CCCC(B(O)O)C2)CC1
InChIInChI=1S/C18H33BFNO6S/c1-28(26,27)15-7-5-13(6-8-15)18(23)16(11-20)21-17(22)10-12-3-2-4-14(9-12)19(24)25/h12-16,18,23-25H,2-11H2,1H3,(H,21,22)/t12?,13?,14?,15?,16?,18-/m0/s1
InChIKeySOIPOWWSFZAMGI-ZDXCPUMJSA-N
XLogP0.83
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 50.83
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

[3-(3-methyl-2-oxobutyl)cyclohexyl]boronic acid
CID 140651310
2-cyclobutyl-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 103164734
2-(3-aminocyclohexyl)-N-propan-2-ylacetamide
CID 62777908
(1R)-1-(4-methylsulfonylcyclohexyl)ethanol
CID 166828331
1-ethyl-4-methylsulfonylcycloheptane
CID 58832068
N-(1-chloro-3-methylbutan-2-yl)-2-cyclopentylacetamide
CID 114305487
2-cyclohexyl-1-(3-methylsulfonylcyclohexyl)ethanone
CID 115786048
4-methylsulfonyl-N-pentan-3-ylpiperidine-1-carboxamide
CID 90585273
N-[(3R)-2-methylpentan-3-yl]-2-(oxan-4-yl)acetamide
CID 169194388
2-(3-aminocyclohexyl)-N-[1-(dimethylamino)-4-methylpentan-2-yl]acetamide
CID 62782922
2-[(2-cyclohexylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43107936
2-cyclobutyl-N-methylacetamide
CID 57296172

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylcyclohexyl)propan-2-yl]amino]-2-oxoethyl]cyclohexyl]boronic acid?
The IUPAC name of [3-[2-[[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylcyclohexyl)propan-2-yl]amino]-2-oxoethyl]cyclohexyl]boronic acid (CID 140646813) is [3-[2-[[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylcyclohexyl)propan-2-yl]amino]-2-oxoethyl]cyclohexyl]boronic acid.
What is the SMILES notation for [3-[2-[[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylcyclohexyl)propan-2-yl]amino]-2-oxoethyl]cyclohexyl]boronic acid?
The canonical SMILES for [3-[2-[[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylcyclohexyl)propan-2-yl]amino]-2-oxoethyl]cyclohexyl]boronic acid is CS(=O)(=O)C1CCC([C@H](O)C(CF)NC(=O)CC2CCCC(B(O)O)C2)CC1.
What is the InChIKey of [3-[2-[[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylcyclohexyl)propan-2-yl]amino]-2-oxoethyl]cyclohexyl]boronic acid?
The InChIKey is SOIPOWWSFZAMGI-ZDXCPUMJSA-N. The full InChI is InChI=1S/C18H33BFNO6S/c1-28(26,27)15-7-5-13(6-8-15)18(23)16(11-20)21-17(22)10-12-3-2-4-14(9-12)19(24)25/h12-16,18,23-25H,2-11H2,1H3,(H,21,22)/t12?,13?,14?,15?,16?,18-/m0/s1.
What are the key properties of [3-[2-[[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylcyclohexyl)propan-2-yl]amino]-2-oxoethyl]cyclohexyl]boronic acid?
[3-[2-[[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylcyclohexyl)propan-2-yl]amino]-2-oxoethyl]cyclohexyl]boronic acid has a molecular weight of 421.34 g/mol, XLogP of 0.83, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylcyclohexyl)propan-2-yl]amino]-2-oxoethyl]cyclohexyl]boronic acid is sourced from PubChem (CID 140646813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).