ethyl (2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate;(2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid

C38H58B2O12S2 — CID 159971603

IUPACethyl (2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate;(2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
SMILESCC1(C)OB(c2ccc(CC[C@](C)(C(=O)O)S(C)(=O)=O)cc2)OC1(C)C.CCOC(=O)[C@@](C)(CCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)S(C)(=O)=O
InChIInChI=1S/C20H31BO6S.C18H27BO6S/c1-8-25-17(22)20(6,28(7,23)24)14-13-15-9-11-16(12-10-15)21-26-18(2,3)19(4,5)27-21;1-16(2)17(3,4)25-19(24-16)14-9-7-13(8-10-14)11-12-18(5,15(20)21)26(6,22)23/h9-12H,8,13-14H2,1-7H3;7-10H,11-12H2,1-6H3,(H,20,21)/t20-;18-/m11/s1
InChIKeyOEPQLMCGQHQIFV-SNZQEJMOSA-N
MW792.63 g/mol
LogP4.09
Rot. Bonds13

About ethyl (2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate;(2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid

ethyl (2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate;(2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid (PubChem CID 159971603) has the molecular formula C38H58B2O12S2 and a molecular weight of 792.63 g/mol. Its IUPAC name is ethyl (2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate;(2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid.

Molecular Properties

Compound Nameethyl (2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate;(2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
PubChem CID159971603
Molecular FormulaC38H58B2O12S2
Molecular Weight792.63 g/mol
Exact Mass792.36
IUPAC Nameethyl (2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate;(2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
SMILESCC1(C)OB(c2ccc(CC[C@](C)(C(=O)O)S(C)(=O)=O)cc2)OC1(C)C.CCOC(=O)[C@@](C)(CCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)S(C)(=O)=O
InChIInChI=1S/C20H31BO6S.C18H27BO6S/c1-8-25-17(22)20(6,28(7,23)24)14-13-15-9-11-16(12-10-15)21-26-18(2,3)19(4,5)27-21;1-16(2)17(3,4)25-19(24-16)14-9-7-13(8-10-14)11-12-18(5,15(20)21)26(6,22)23/h9-12H,8,13-14H2,1-7H3;7-10H,11-12H2,1-6H3,(H,20,21)/t20-;18-/m11/s1
InChIKeyOEPQLMCGQHQIFV-SNZQEJMOSA-N
XLogP4.09
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.63
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl (2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate;(2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-methyl-2-methylsulfonyl-3-[2-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-5-yl]propanoate
CID 123601799
ethyl 4-(6-bromo-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate
CID 86668759
ethyl 2-methyl-2-methylsulfonyl-4-(6-phenyl-3-pyridinyl)butanoate
CID 170986767
2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfonamide
CID 90957822
benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 140770184
methyl 4-(4-ethynylphenyl)-2-methyl-2-methylsulfonylbutanoate
CID 118659596
4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
CID 102447774
tert-butyl N-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]phenyl]carbamate
CID 166116802
ethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 124636495
1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one
CID 58677932
3,3-dimethylbutyl 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 159311137
ethyl 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonylbutanoate
CID 66577925

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate;(2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid?
The IUPAC name of ethyl (2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate;(2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid (CID 159971603) is ethyl (2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate;(2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid.
What is the SMILES notation for ethyl (2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate;(2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid?
The canonical SMILES for ethyl (2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate;(2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid is CC1(C)OB(c2ccc(CC[C@](C)(C(=O)O)S(C)(=O)=O)cc2)OC1(C)C.CCOC(=O)[C@@](C)(CCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)S(C)(=O)=O.
What is the InChIKey of ethyl (2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate;(2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid?
The InChIKey is OEPQLMCGQHQIFV-SNZQEJMOSA-N. The full InChI is InChI=1S/C20H31BO6S.C18H27BO6S/c1-8-25-17(22)20(6,28(7,23)24)14-13-15-9-11-16(12-10-15)21-26-18(2,3)19(4,5)27-21;1-16(2)17(3,4)25-19(24-16)14-9-7-13(8-10-14)11-12-18(5,15(20)21)26(6,22)23/h9-12H,8,13-14H2,1-7H3;7-10H,11-12H2,1-6H3,(H,20,21)/t20-;18-/m11/s1.
What are the key properties of ethyl (2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate;(2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid?
ethyl (2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate;(2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid has a molecular weight of 792.63 g/mol, XLogP of 4.09, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate;(2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid is sourced from PubChem (CID 159971603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).