[5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] benzoate;methanesulfonic acid;hydrate

C27H33NO8S — CID 88753442

IUPAC[5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] benzoate;methanesulfonic acid;hydrate
SMILESCS(=O)(=O)O.Cc1ccc(Oc2ccc(C(=O)CNC(C)(C)C)cc2OC(=O)c2ccccc2)cc1.O
InChIInChI=1S/C26H27NO4.CH4O3S.H2O/c1-18-10-13-21(14-11-18)30-23-15-12-20(22(28)17-27-26(2,3)4)16-24(23)31-25(29)19-8-6-5-7-9-19;1-5(2,3)4;/h5-16,27H,17H2,1-4H3;1H3,(H,2,3,4);1H2
InChIKeyCTHTUWVBICWDII-UHFFFAOYSA-N
MW531.63 g/mol
LogP4.26
Rot. Bonds7

About [5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] benzoate;methanesulfonic acid;hydrate

[5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] benzoate;methanesulfonic acid;hydrate (PubChem CID 88753442) has the molecular formula C27H33NO8S and a molecular weight of 531.63 g/mol. Its IUPAC name is [5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] benzoate;methanesulfonic acid;hydrate.

Molecular Properties

Compound Name[5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] benzoate;methanesulfonic acid;hydrate
PubChem CID88753442
Molecular FormulaC27H33NO8S
Molecular Weight531.63 g/mol
Exact Mass531.19
IUPAC Name[5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] benzoate;methanesulfonic acid;hydrate
SMILESCS(=O)(=O)O.Cc1ccc(Oc2ccc(C(=O)CNC(C)(C)C)cc2OC(=O)c2ccccc2)cc1.O
InChIInChI=1S/C26H27NO4.CH4O3S.H2O/c1-18-10-13-21(14-11-18)30-23-15-12-20(22(28)17-27-26(2,3)4)16-24(23)31-25(29)19-8-6-5-7-9-19;1-5(2,3)4;/h5-16,27H,17H2,1-4H3;1H3,(H,2,3,4);1H2
InChIKeyCTHTUWVBICWDII-UHFFFAOYSA-N
XLogP4.26
TPSA150.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate;methanesulfonic acid
CID 88754707
[4-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate
CID 54457261
[4-[2-(tert-butylamino)acetyl]-2-(4-tert-butylbenzoyl)oxyphenyl] 4-tert-butylbenzoate
CID 20535369
2-(tert-butylamino)-1-(3-methoxyphenyl)ethanone;methanesulfonic acid
CID 3062444
[2-(4-methylbenzoyl)oxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 4-methylbenzoate
CID 13080773
[4-[1-acetyloxy-2-(tert-butylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;methanesulfonic acid
CID 88754227
[2-acetyloxy-4-[2-(tert-butylamino)acetyl]phenyl] acetate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 20535427
2-amino-1-[3,4-bis(4-methylphenoxy)phenyl]ethanone
CID 70624105
[4-methyl-2-(4-phenylmethoxybenzoyl)oxyphenyl] 4-phenylmethoxybenzoate
CID 58741237
1-[3,4-bis(4-methylphenoxy)phenyl]-2-(tert-butylamino)propan-1-one
CID 54154091
[2-benzoyloxy-4-[4-(tert-butylamino)-1-methylsulfonyloxybutyl]phenyl] benzoate
CID 54024645
[2-(4-methylbenzoyl)oxy-5-[2-(propan-2-ylamino)acetyl]phenyl] pyridine-2-carboxylate
CID 20535251

Frequently Asked Questions

What is the IUPAC name of [5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] benzoate;methanesulfonic acid;hydrate?
The IUPAC name of [5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] benzoate;methanesulfonic acid;hydrate (CID 88753442) is [5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] benzoate;methanesulfonic acid;hydrate.
What is the SMILES notation for [5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] benzoate;methanesulfonic acid;hydrate?
The canonical SMILES for [5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] benzoate;methanesulfonic acid;hydrate is CS(=O)(=O)O.Cc1ccc(Oc2ccc(C(=O)CNC(C)(C)C)cc2OC(=O)c2ccccc2)cc1.O.
What is the InChIKey of [5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] benzoate;methanesulfonic acid;hydrate?
The InChIKey is CTHTUWVBICWDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4.CH4O3S.H2O/c1-18-10-13-21(14-11-18)30-23-15-12-20(22(28)17-27-26(2,3)4)16-24(23)31-25(29)19-8-6-5-7-9-19;1-5(2,3)4;/h5-16,27H,17H2,1-4H3;1H3,(H,2,3,4);1H2.
What are the key properties of [5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] benzoate;methanesulfonic acid;hydrate?
[5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] benzoate;methanesulfonic acid;hydrate has a molecular weight of 531.63 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] benzoate;methanesulfonic acid;hydrate is sourced from PubChem (CID 88753442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).