[4-[2-(tert-butylamino)acetyl]-2-methylsulfanylphenyl] acetate

C15H21NO3S — CID 13052368

IUPAC[4-[2-(tert-butylamino)acetyl]-2-methylsulfanylphenyl] acetate
SMILESCSc1cc(C(=O)CNC(C)(C)C)ccc1OC(C)=O
InChIInChI=1S/C15H21NO3S/c1-10(17)19-13-7-6-11(8-14(13)20-5)12(18)9-16-15(2,3)4/h6-8,16H,9H2,1-5H3
InChIKeyYKBZJZGCPVNDIL-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.90
Rot. Bonds5

About [4-[2-(tert-butylamino)acetyl]-2-methylsulfanylphenyl] acetate

[4-[2-(tert-butylamino)acetyl]-2-methylsulfanylphenyl] acetate (PubChem CID 13052368) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is [4-[2-(tert-butylamino)acetyl]-2-methylsulfanylphenyl] acetate.

Molecular Properties

Compound Name[4-[2-(tert-butylamino)acetyl]-2-methylsulfanylphenyl] acetate
PubChem CID13052368
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name[4-[2-(tert-butylamino)acetyl]-2-methylsulfanylphenyl] acetate
SMILESCSc1cc(C(=O)CNC(C)(C)C)ccc1OC(C)=O
InChIInChI=1S/C15H21NO3S/c1-10(17)19-13-7-6-11(8-14(13)20-5)12(18)9-16-15(2,3)4/h6-8,16H,9H2,1-5H3
InChIKeyYKBZJZGCPVNDIL-UHFFFAOYSA-N
XLogP2.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(tert-butylamino)acetyl]-2-methylsulfanylphenyl] acetate?
The IUPAC name of [4-[2-(tert-butylamino)acetyl]-2-methylsulfanylphenyl] acetate (CID 13052368) is [4-[2-(tert-butylamino)acetyl]-2-methylsulfanylphenyl] acetate.
What is the SMILES notation for [4-[2-(tert-butylamino)acetyl]-2-methylsulfanylphenyl] acetate?
The canonical SMILES for [4-[2-(tert-butylamino)acetyl]-2-methylsulfanylphenyl] acetate is CSc1cc(C(=O)CNC(C)(C)C)ccc1OC(C)=O.
What is the InChIKey of [4-[2-(tert-butylamino)acetyl]-2-methylsulfanylphenyl] acetate?
The InChIKey is YKBZJZGCPVNDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-10(17)19-13-7-6-11(8-14(13)20-5)12(18)9-16-15(2,3)4/h6-8,16H,9H2,1-5H3.
What are the key properties of [4-[2-(tert-butylamino)acetyl]-2-methylsulfanylphenyl] acetate?
[4-[2-(tert-butylamino)acetyl]-2-methylsulfanylphenyl] acetate has a molecular weight of 295.40 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(tert-butylamino)acetyl]-2-methylsulfanylphenyl] acetate is sourced from PubChem (CID 13052368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).