[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-hydroxyphenyl] 2,2-dimethylpropanoate

C18H29NO6S — CID 88754012

IUPAC[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-hydroxyphenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(C(OS(C)(=O)=O)C(N)C(C)(C)C)cc1O
InChIInChI=1S/C18H29NO6S/c1-17(2,3)15(19)14(25-26(7,22)23)11-8-9-13(12(20)10-11)24-16(21)18(4,5)6/h8-10,14-15,20H,19H2,1-7H3
InChIKeyQBWKLZYYEYKRMN-UHFFFAOYSA-N
MW387.50 g/mol
LogP2.73
Rot. Bonds5

About [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-hydroxyphenyl] 2,2-dimethylpropanoate

[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-hydroxyphenyl] 2,2-dimethylpropanoate (PubChem CID 88754012) has the molecular formula C18H29NO6S and a molecular weight of 387.50 g/mol. Its IUPAC name is [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-hydroxyphenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-hydroxyphenyl] 2,2-dimethylpropanoate
PubChem CID88754012
Molecular FormulaC18H29NO6S
Molecular Weight387.50 g/mol
Exact Mass387.17
IUPAC Name[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-hydroxyphenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(C(OS(C)(=O)=O)C(N)C(C)(C)C)cc1O
InChIInChI=1S/C18H29NO6S/c1-17(2,3)15(19)14(25-26(7,22)23)11-8-9-13(12(20)10-11)24-16(21)18(4,5)6/h8-10,14-15,20H,19H2,1-7H3
InChIKeyQBWKLZYYEYKRMN-UHFFFAOYSA-N
XLogP2.73
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-hydroxyphenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-hydroxyphenyl] 2,2-dimethylpropanoate (CID 88754012) is [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-hydroxyphenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-hydroxyphenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-hydroxyphenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(C(OS(C)(=O)=O)C(N)C(C)(C)C)cc1O.
What is the InChIKey of [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-hydroxyphenyl] 2,2-dimethylpropanoate?
The InChIKey is QBWKLZYYEYKRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO6S/c1-17(2,3)15(19)14(25-26(7,22)23)11-8-9-13(12(20)10-11)24-16(21)18(4,5)6/h8-10,14-15,20H,19H2,1-7H3.
What are the key properties of [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-hydroxyphenyl] 2,2-dimethylpropanoate?
[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-hydroxyphenyl] 2,2-dimethylpropanoate has a molecular weight of 387.50 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-hydroxyphenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 88754012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).