methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]butanoate

C21H34BNO7S — CID 68710239

IUPACmethyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]butanoate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(C)OC(C)(C)C
InChIInChI=1S/C21H34BNO7S/c1-14(28-19(2,3)4)17(18(24)27-9)23-31(25,26)16-12-10-15(11-13-16)22-29-20(5,6)21(7,8)30-22/h10-14,17,23H,1-9H3
InChIKeyOYNXZZVTFWTLBI-UHFFFAOYSA-N
MW455.38 g/mol
LogP2.01
Rot. Bonds7

About methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]butanoate

methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]butanoate (PubChem CID 68710239) has the molecular formula C21H34BNO7S and a molecular weight of 455.38 g/mol. Its IUPAC name is methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]butanoate
PubChem CID68710239
Molecular FormulaC21H34BNO7S
Molecular Weight455.38 g/mol
Exact Mass455.21
IUPAC Namemethyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]butanoate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(C)OC(C)(C)C
InChIInChI=1S/C21H34BNO7S/c1-14(28-19(2,3)4)17(18(24)27-9)23-31(25,26)16-12-10-15(11-13-16)22-29-20(5,6)21(7,8)30-22/h10-14,17,23H,1-9H3
InChIKeyOYNXZZVTFWTLBI-UHFFFAOYSA-N
XLogP2.01
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]butanoate with MolForge

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Related Compounds

methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate
CID 87040237
methyl 2-[(4-tert-butylphenyl)sulfonylamino]propanoate
CID 60626142
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 66961775
methyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]butanoate
CID 50906677
methyl (2S)-2-amino-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 75487352
methyl 4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)sulfamoyl]benzoate
CID 17411637
methyl 4-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]benzoate
CID 40855028
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
CID 159025030
CID 159025030
methyl (2S,3R)-2-[(4-methylphenyl)sulfonylamino]-3-(3-oxobutanoyloxy)butanoate
CID 10339191
N-(2-methylsulfanylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 143499221
methyl 2-[(4-isocyanophenyl)sulfonylamino]-3-methylbutanoate
CID 18340841

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]butanoate?
The IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]butanoate (CID 68710239) is methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]butanoate.
What is the SMILES notation for methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]butanoate?
The canonical SMILES for methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]butanoate is COC(=O)C(NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(C)OC(C)(C)C.
What is the InChIKey of methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]butanoate?
The InChIKey is OYNXZZVTFWTLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BNO7S/c1-14(28-19(2,3)4)17(18(24)27-9)23-31(25,26)16-12-10-15(11-13-16)22-29-20(5,6)21(7,8)30-22/h10-14,17,23H,1-9H3.
What are the key properties of methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]butanoate?
methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]butanoate has a molecular weight of 455.38 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]butanoate is sourced from PubChem (CID 68710239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).