[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[(4-methylbenzoyl)oxymethyl]phenyl] 3-methylbenzoate

C30H35NO7S — CID 88754474

IUPAC[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[(4-methylbenzoyl)oxymethyl]phenyl] 3-methylbenzoate
SMILESCc1ccc(C(=O)OCc2cc(C(OS(C)(=O)=O)C(N)C(C)(C)C)ccc2OC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C30H35NO7S/c1-19-10-12-21(13-11-19)28(32)36-18-24-17-22(26(38-39(6,34)35)27(31)30(3,4)5)14-15-25(24)37-29(33)23-9-7-8-20(2)16-23/h7-17,26-27H,18,31H2,1-6H3
InChIKeyFGFLQMKTSPGDSD-UHFFFAOYSA-N
MW553.68 g/mol
LogP5.27
Rot. Bonds9

About [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[(4-methylbenzoyl)oxymethyl]phenyl] 3-methylbenzoate

[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[(4-methylbenzoyl)oxymethyl]phenyl] 3-methylbenzoate (PubChem CID 88754474) has the molecular formula C30H35NO7S and a molecular weight of 553.68 g/mol. Its IUPAC name is [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[(4-methylbenzoyl)oxymethyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[(4-methylbenzoyl)oxymethyl]phenyl] 3-methylbenzoate
PubChem CID88754474
Molecular FormulaC30H35NO7S
Molecular Weight553.68 g/mol
Exact Mass553.21
IUPAC Name[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[(4-methylbenzoyl)oxymethyl]phenyl] 3-methylbenzoate
SMILESCc1ccc(C(=O)OCc2cc(C(OS(C)(=O)=O)C(N)C(C)(C)C)ccc2OC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C30H35NO7S/c1-19-10-12-21(13-11-19)28(32)36-18-24-17-22(26(38-39(6,34)35)27(31)30(3,4)5)14-15-25(24)37-29(33)23-9-7-8-20(2)16-23/h7-17,26-27H,18,31H2,1-6H3
InChIKeyFGFLQMKTSPGDSD-UHFFFAOYSA-N
XLogP5.27
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.68
LogP ≤ 55.27
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

[5-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate
CID 88754137
[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(3,4-dimethylbenzoyl)oxyphenyl] 3,4-dimethylbenzoate
CID 88754584
[4-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-2-hydroxyphenyl] 3-methylbenzoate
CID 88796784
[2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 4-methylbenzoate
CID 70553359
[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-hydroxyphenyl] 2,2-dimethylpropanoate
CID 88754012
[5-(1-aminopropan-2-yl)-2-methoxyphenyl]methyl 4-methylbenzoate
CID 134312249
[4-(3-amino-2-ethyl-1-hydroxy-4,4-dimethylpentyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70582576
(2-methoxy-5-methylphenyl)methyl 4-methylsulfonylbenzoate
CID 8955135
[4-(2-amino-3,3-dimethylbutanoyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 70552937
methyl 3-[(4-methylbenzoyl)oxymethyl]benzoate
CID 78759931
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
(2-methoxy-5-methylphenyl)methyl 4-aminobenzoate
CID 60730788

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[(4-methylbenzoyl)oxymethyl]phenyl] 3-methylbenzoate?
The IUPAC name of [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[(4-methylbenzoyl)oxymethyl]phenyl] 3-methylbenzoate (CID 88754474) is [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[(4-methylbenzoyl)oxymethyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[(4-methylbenzoyl)oxymethyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[(4-methylbenzoyl)oxymethyl]phenyl] 3-methylbenzoate is Cc1ccc(C(=O)OCc2cc(C(OS(C)(=O)=O)C(N)C(C)(C)C)ccc2OC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[(4-methylbenzoyl)oxymethyl]phenyl] 3-methylbenzoate?
The InChIKey is FGFLQMKTSPGDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO7S/c1-19-10-12-21(13-11-19)28(32)36-18-24-17-22(26(38-39(6,34)35)27(31)30(3,4)5)14-15-25(24)37-29(33)23-9-7-8-20(2)16-23/h7-17,26-27H,18,31H2,1-6H3.
What are the key properties of [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[(4-methylbenzoyl)oxymethyl]phenyl] 3-methylbenzoate?
[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[(4-methylbenzoyl)oxymethyl]phenyl] 3-methylbenzoate has a molecular weight of 553.68 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[(4-methylbenzoyl)oxymethyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 88754474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).