[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate

C34H51NO8S — CID 88755111

IUPAC[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate
SMILESCC(C)Oc1ccc(CC(=O)Oc2cc(C(OS(C)(=O)=O)C(N)C(C)(C)C)ccc2OC(=O)CCCCCC(C)(C)C)cc1
InChIInChI=1S/C34H51NO8S/c1-23(2)40-26-17-14-24(15-18-26)21-30(37)42-28-22-25(31(43-44(9,38)39)32(35)34(6,7)8)16-19-27(28)41-29(36)13-11-10-12-20-33(3,4)5/h14-19,22-23,31-32H,10-13,20-21,35H2,1-9H3
InChIKeyBMMZBIGCSQQWBP-UHFFFAOYSA-N
MW633.85 g/mol
LogP6.91
Rot. Bonds15

About [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate

[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate (PubChem CID 88755111) has the molecular formula C34H51NO8S and a molecular weight of 633.85 g/mol. Its IUPAC name is [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate.

Molecular Properties

Compound Name[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate
PubChem CID88755111
Molecular FormulaC34H51NO8S
Molecular Weight633.85 g/mol
Exact Mass633.33
IUPAC Name[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate
SMILESCC(C)Oc1ccc(CC(=O)Oc2cc(C(OS(C)(=O)=O)C(N)C(C)(C)C)ccc2OC(=O)CCCCCC(C)(C)C)cc1
InChIInChI=1S/C34H51NO8S/c1-23(2)40-26-17-14-24(15-18-26)21-30(37)42-28-22-25(31(43-44(9,38)39)32(35)34(6,7)8)16-19-27(28)41-29(36)13-11-10-12-20-33(3,4)5/h14-19,22-23,31-32H,10-13,20-21,35H2,1-9H3
InChIKeyBMMZBIGCSQQWBP-UHFFFAOYSA-N
XLogP6.91
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.85
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate;methanesulfonic acid
CID 88755115
[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(3,4-dimethylbenzoyl)oxyphenyl] 3,4-dimethylbenzoate
CID 88754584
[5-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate
CID 88754137
bis(4-propan-2-yloxyphenyl) hexanedioate
CID 4299383
(2-butanoyloxy-4-propan-2-yloxyphenyl) butanoate
CID 140675572
methyl 5-amino-5-(4-propan-2-yloxyphenyl)pentanoate
CID 54927572
(2-heptanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90024679
(2-undecanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90025358
(2-propanoyloxyphenyl) 8,8-dimethylnonanoate
CID 90024065
(2-butanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90024927
[4-(2-amino-3,3-dimethylbutanoyl)-2-[2-(4-methoxyphenyl)acetyl]oxyphenyl] 2-(4-methoxyphenyl)acetate
CID 70554372
propan-2-yl 2-(4-propan-2-yloxyphenyl)acetate
CID 16637947

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate?
The IUPAC name of [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate (CID 88755111) is [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate.
What is the SMILES notation for [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate?
The canonical SMILES for [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate is CC(C)Oc1ccc(CC(=O)Oc2cc(C(OS(C)(=O)=O)C(N)C(C)(C)C)ccc2OC(=O)CCCCCC(C)(C)C)cc1.
What is the InChIKey of [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate?
The InChIKey is BMMZBIGCSQQWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51NO8S/c1-23(2)40-26-17-14-24(15-18-26)21-30(37)42-28-22-25(31(43-44(9,38)39)32(35)34(6,7)8)16-19-27(28)41-29(36)13-11-10-12-20-33(3,4)5/h14-19,22-23,31-32H,10-13,20-21,35H2,1-9H3.
What are the key properties of [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate?
[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate has a molecular weight of 633.85 g/mol, XLogP of 6.91, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate is sourced from PubChem (CID 88755111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).