(4-acetamidophenyl) 2-acetamido-4-methylsulfanylbutanoate

C15H20N2O4S — CID 10041933

IUPAC(4-acetamidophenyl) 2-acetamido-4-methylsulfanylbutanoate
SMILESCSCCC(NC(C)=O)C(=O)Oc1ccc(NC(C)=O)cc1
InChIInChI=1S/C15H20N2O4S/c1-10(18)16-12-4-6-13(7-5-12)21-15(20)14(8-9-22-3)17-11(2)19/h4-7,14H,8-9H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyGDRGOYFISYGSHQ-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.81
Rot. Bonds7

About (4-acetamidophenyl) 2-acetamido-4-methylsulfanylbutanoate

(4-acetamidophenyl) 2-acetamido-4-methylsulfanylbutanoate (PubChem CID 10041933) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is (4-acetamidophenyl) 2-acetamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(4-acetamidophenyl) 2-acetamido-4-methylsulfanylbutanoate
PubChem CID10041933
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name(4-acetamidophenyl) 2-acetamido-4-methylsulfanylbutanoate
SMILESCSCCC(NC(C)=O)C(=O)Oc1ccc(NC(C)=O)cc1
InChIInChI=1S/C15H20N2O4S/c1-10(18)16-12-4-6-13(7-5-12)21-15(20)14(8-9-22-3)17-11(2)19/h4-7,14H,8-9H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyGDRGOYFISYGSHQ-UHFFFAOYSA-N
XLogP1.81
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.81
H-Bond Donors ≤ 52
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-acetamidophenyl) 2-acetamido-4-methylsulfanylbutanoate?
The IUPAC name of (4-acetamidophenyl) 2-acetamido-4-methylsulfanylbutanoate (CID 10041933) is (4-acetamidophenyl) 2-acetamido-4-methylsulfanylbutanoate.
What is the SMILES notation for (4-acetamidophenyl) 2-acetamido-4-methylsulfanylbutanoate?
The canonical SMILES for (4-acetamidophenyl) 2-acetamido-4-methylsulfanylbutanoate is CSCCC(NC(C)=O)C(=O)Oc1ccc(NC(C)=O)cc1.
What is the InChIKey of (4-acetamidophenyl) 2-acetamido-4-methylsulfanylbutanoate?
The InChIKey is GDRGOYFISYGSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-10(18)16-12-4-6-13(7-5-12)21-15(20)14(8-9-22-3)17-11(2)19/h4-7,14H,8-9H2,1-3H3,(H,16,18)(H,17,19).
What are the key properties of (4-acetamidophenyl) 2-acetamido-4-methylsulfanylbutanoate?
(4-acetamidophenyl) 2-acetamido-4-methylsulfanylbutanoate has a molecular weight of 324.40 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 2-acetamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 10041933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).