[5-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate

C24H39NO7S — CID 88754137

IUPAC[5-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1cc(C(OS(C)(=O)=O)C(N)C(C)(C)C)ccc1OC(=O)C(C)(C)C
InChIInChI=1S/C24H39NO7S/c1-22(2,3)19(25)18(32-33(10,28)29)15-11-12-17(31-21(27)24(7,8)9)16(13-15)14-30-20(26)23(4,5)6/h11-13,18-19H,14,25H2,1-10H3
InChIKeyXBFWPILHEFRJSB-UHFFFAOYSA-N
MW485.64 g/mol
LogP4.12
Rot. Bonds7

About [5-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate

[5-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 88754137) has the molecular formula C24H39NO7S and a molecular weight of 485.64 g/mol. Its IUPAC name is [5-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate
PubChem CID88754137
Molecular FormulaC24H39NO7S
Molecular Weight485.64 g/mol
Exact Mass485.24
IUPAC Name[5-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1cc(C(OS(C)(=O)=O)C(N)C(C)(C)C)ccc1OC(=O)C(C)(C)C
InChIInChI=1S/C24H39NO7S/c1-22(2,3)19(25)18(32-33(10,28)29)15-11-12-17(31-21(27)24(7,8)9)16(13-15)14-30-20(26)23(4,5)6/h11-13,18-19H,14,25H2,1-10H3
InChIKeyXBFWPILHEFRJSB-UHFFFAOYSA-N
XLogP4.12
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-hydroxyphenyl] 2,2-dimethylpropanoate
CID 88754012
[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[(4-methylbenzoyl)oxymethyl]phenyl] 3-methylbenzoate
CID 88754474
[5-[1,3-bis(tert-butylamino)-3-[4-(2,2-dimethylpropanoyloxy)-3-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate
CID 152612648
[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(3,4-dimethylbenzoyl)oxyphenyl] 3,4-dimethylbenzoate
CID 88754584
[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate
CID 88755111
(2,5-dimethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 10933987
[2-(methylsulfonyloxymethyl)phenyl] 2,2-dimethylpropanoate
CID 89389905
(3-hydroxynaphthalen-2-yl)methyl 2,2-dimethylpropanoate
CID 11276917
[4-[(2S,3R)-4-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2,3-dimethylbutyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 131634142
[4-(2-amino-3-hydroxypropyl)-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 70552556
[2-(2,3-dimethylbutyl)phenyl]methyl 2,2-dimethylpropanoate
CID 134232903
[4-[3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1,3-bis(methylamino)-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 70624030

Frequently Asked Questions

What is the IUPAC name of [5-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [5-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate (CID 88754137) is [5-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [5-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [5-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCc1cc(C(OS(C)(=O)=O)C(N)C(C)(C)C)ccc1OC(=O)C(C)(C)C.
What is the InChIKey of [5-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate?
The InChIKey is XBFWPILHEFRJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO7S/c1-22(2,3)19(25)18(32-33(10,28)29)15-11-12-17(31-21(27)24(7,8)9)16(13-15)14-30-20(26)23(4,5)6/h11-13,18-19H,14,25H2,1-10H3.
What are the key properties of [5-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate?
[5-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 485.64 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 88754137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).