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

C22H29NO7S — CID 88754707

IUPAC[5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate;methanesulfonic acid
SMILESCC(=O)Oc1cc(C(=O)CNC(C)(C)C)ccc1Oc1ccc(C)cc1.CS(=O)(=O)O
InChIInChI=1S/C21H25NO4.CH4O3S/c1-14-6-9-17(10-7-14)26-19-11-8-16(12-20(19)25-15(2)23)18(24)13-22-21(3,4)5;1-5(2,3)4/h6-12,22H,13H2,1-5H3;1H3,(H,2,3,4)
InChIKeyPTAGHNHKOIKCRC-UHFFFAOYSA-N
MW451.54 g/mol
LogP3.79
Rot. Bonds6

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

[5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate;methanesulfonic acid (PubChem CID 88754707) has the molecular formula C22H29NO7S and a molecular weight of 451.54 g/mol. Its IUPAC name is [5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate;methanesulfonic acid.

Molecular Properties

Compound Name[5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate;methanesulfonic acid
PubChem CID88754707
Molecular FormulaC22H29NO7S
Molecular Weight451.54 g/mol
Exact Mass451.17
IUPAC Name[5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate;methanesulfonic acid
SMILESCC(=O)Oc1cc(C(=O)CNC(C)(C)C)ccc1Oc1ccc(C)cc1.CS(=O)(=O)O
InChIInChI=1S/C21H25NO4.CH4O3S/c1-14-6-9-17(10-7-14)26-19-11-8-16(12-20(19)25-15(2)23)18(24)13-22-21(3,4)5;1-5(2,3)4/h6-12,22H,13H2,1-5H3;1H3,(H,2,3,4)
InChIKeyPTAGHNHKOIKCRC-UHFFFAOYSA-N
XLogP3.79
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.79
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

[4-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate
CID 54457261
[5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] benzoate;methanesulfonic acid;hydrate
CID 88753442
[2-acetyloxy-4-[2-(tert-butylamino)acetyl]phenyl] acetate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 20535427
[4-[2-(tert-butylamino)acetyl]-2-(4-tert-butylbenzoyl)oxyphenyl] 4-tert-butylbenzoate
CID 20535369
2-amino-1-[3,4-bis(4-methylphenoxy)phenyl]ethanone
CID 70624105
1-[3,4-bis(4-methylphenoxy)phenyl]-2-(tert-butylamino)propan-1-one
CID 54154091
2-(tert-butylamino)-1-(3-methoxyphenyl)ethanone;methanesulfonic acid
CID 3062444
[4-[1-acetyloxy-2-(tert-butylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;methanesulfonic acid
CID 88754227
methanesulfonic acid;1-[4-(4-methylphenoxy)phenyl]ethanone
CID 90969067
methanesulfonic acid;bis(1-[4-[4-(4-methylphenoxy)phenoxy]phenyl]ethanone)
CID 158564217
2-(tert-butylamino)-1-(3,4-dimethylphenyl)ethanone
CID 82101251
2-(tert-butylamino)-1-(4-chloro-3-methoxyphenyl)ethanone
CID 116588961

Frequently Asked Questions

What is the IUPAC name of [5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate;methanesulfonic acid?
The IUPAC name of [5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate;methanesulfonic acid (CID 88754707) is [5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate;methanesulfonic acid.
What is the SMILES notation for [5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate;methanesulfonic acid?
The canonical SMILES for [5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate;methanesulfonic acid is CC(=O)Oc1cc(C(=O)CNC(C)(C)C)ccc1Oc1ccc(C)cc1.CS(=O)(=O)O.
What is the InChIKey of [5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate;methanesulfonic acid?
The InChIKey is PTAGHNHKOIKCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4.CH4O3S/c1-14-6-9-17(10-7-14)26-19-11-8-16(12-20(19)25-15(2)23)18(24)13-22-21(3,4)5;1-5(2,3)4/h6-12,22H,13H2,1-5H3;1H3,(H,2,3,4).
What are the key properties of [5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate;methanesulfonic acid?
[5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate;methanesulfonic acid has a molecular weight of 451.54 g/mol, XLogP of 3.79, 6 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] acetate;methanesulfonic acid is sourced from PubChem (CID 88754707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).