[4-[1-acetyloxy-2-(tert-butylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;methanesulfonic acid

C31H37NO9S — CID 88754227

IUPAC[4-[1-acetyloxy-2-(tert-butylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;methanesulfonic acid
SMILESCC(=O)OC(CNC(C)(C)C)c1ccc(OC(=O)c2ccc(C)cc2)c(OC(=O)c2ccc(C)cc2)c1.CS(=O)(=O)O
InChIInChI=1S/C30H33NO6.CH4O3S/c1-19-7-11-22(12-8-19)28(33)36-25-16-15-24(27(35-21(3)32)18-31-30(4,5)6)17-26(25)37-29(34)23-13-9-20(2)10-14-23;1-5(2,3)4/h7-17,27,31H,18H2,1-6H3;1H3,(H,2,3,4)
InChIKeyFLALYSZVGMVMRR-UHFFFAOYSA-N
MW599.70 g/mol
LogP5.24
Rot. Bonds8

About [4-[1-acetyloxy-2-(tert-butylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;methanesulfonic acid

[4-[1-acetyloxy-2-(tert-butylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;methanesulfonic acid (PubChem CID 88754227) has the molecular formula C31H37NO9S and a molecular weight of 599.70 g/mol. Its IUPAC name is [4-[1-acetyloxy-2-(tert-butylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;methanesulfonic acid.

Molecular Properties

Compound Name[4-[1-acetyloxy-2-(tert-butylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;methanesulfonic acid
PubChem CID88754227
Molecular FormulaC31H37NO9S
Molecular Weight599.70 g/mol
Exact Mass599.22
IUPAC Name[4-[1-acetyloxy-2-(tert-butylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;methanesulfonic acid
SMILESCC(=O)OC(CNC(C)(C)C)c1ccc(OC(=O)c2ccc(C)cc2)c(OC(=O)c2ccc(C)cc2)c1.CS(=O)(=O)O
InChIInChI=1S/C30H33NO6.CH4O3S/c1-19-7-11-22(12-8-19)28(33)36-25-16-15-24(27(35-21(3)32)18-31-30(4,5)6)17-26(25)37-29(34)23-13-9-20(2)10-14-23;1-5(2,3)4/h7-17,27,31H,18H2,1-6H3;1H3,(H,2,3,4)
InChIKeyFLALYSZVGMVMRR-UHFFFAOYSA-N
XLogP5.24
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.70
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[(tert-butylamino)methyl]-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70582582
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4,4-dimethylpentanoyloxy)phenyl] 4-methylbenzoate;hydrochloride
CID 70555563
[4-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-2-hydroxyphenyl] 3-methylbenzoate
CID 88796784
[2-benzoyloxy-4-[4-(tert-butylamino)-1-methylsulfonyloxybutyl]phenyl] benzoate
CID 54024645
[4-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 13080818
[4-(2-acetamido-1-acetyloxyethyl)-2-acetyloxyphenyl] acetate
CID 539820
[2-(tert-butylamino)-1-phenylethyl] acetate
CID 174893597
[4-(2-chloro-1-hydroxyethyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 12800316
[5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] benzoate;methanesulfonic acid;hydrate
CID 88753442
[5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate;methanesulfonic acid
CID 88754707
[4-(3-amino-2-ethyl-1-hydroxy-4,4-dimethylpentyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70582576
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 90679687

Frequently Asked Questions

What is the IUPAC name of [4-[1-acetyloxy-2-(tert-butylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;methanesulfonic acid?
The IUPAC name of [4-[1-acetyloxy-2-(tert-butylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;methanesulfonic acid (CID 88754227) is [4-[1-acetyloxy-2-(tert-butylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;methanesulfonic acid.
What is the SMILES notation for [4-[1-acetyloxy-2-(tert-butylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;methanesulfonic acid?
The canonical SMILES for [4-[1-acetyloxy-2-(tert-butylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;methanesulfonic acid is CC(=O)OC(CNC(C)(C)C)c1ccc(OC(=O)c2ccc(C)cc2)c(OC(=O)c2ccc(C)cc2)c1.CS(=O)(=O)O.
What is the InChIKey of [4-[1-acetyloxy-2-(tert-butylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;methanesulfonic acid?
The InChIKey is FLALYSZVGMVMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO6.CH4O3S/c1-19-7-11-22(12-8-19)28(33)36-25-16-15-24(27(35-21(3)32)18-31-30(4,5)6)17-26(25)37-29(34)23-13-9-20(2)10-14-23;1-5(2,3)4/h7-17,27,31H,18H2,1-6H3;1H3,(H,2,3,4).
What are the key properties of [4-[1-acetyloxy-2-(tert-butylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;methanesulfonic acid?
[4-[1-acetyloxy-2-(tert-butylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;methanesulfonic acid has a molecular weight of 599.70 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-acetyloxy-2-(tert-butylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;methanesulfonic acid is sourced from PubChem (CID 88754227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).