[4-[2-(propanoylamino)ethyl]phenyl] 2-tert-butylsulfanylacetate

C17H25NO3S — CID 67991696

IUPAC[4-[2-(propanoylamino)ethyl]phenyl] 2-tert-butylsulfanylacetate
SMILESCCC(=O)NCCc1ccc(OC(=O)CSC(C)(C)C)cc1
InChIInChI=1S/C17H25NO3S/c1-5-15(19)18-11-10-13-6-8-14(9-7-13)21-16(20)12-22-17(2,3)4/h6-9H,5,10-12H2,1-4H3,(H,18,19)
InChIKeyRQGUJTLYPBLPEP-UHFFFAOYSA-N
MW323.46 g/mol
LogP3.19
Rot. Bonds7

About [4-[2-(propanoylamino)ethyl]phenyl] 2-tert-butylsulfanylacetate

[4-[2-(propanoylamino)ethyl]phenyl] 2-tert-butylsulfanylacetate (PubChem CID 67991696) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is [4-[2-(propanoylamino)ethyl]phenyl] 2-tert-butylsulfanylacetate.

Molecular Properties

Compound Name[4-[2-(propanoylamino)ethyl]phenyl] 2-tert-butylsulfanylacetate
PubChem CID67991696
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name[4-[2-(propanoylamino)ethyl]phenyl] 2-tert-butylsulfanylacetate
SMILESCCC(=O)NCCc1ccc(OC(=O)CSC(C)(C)C)cc1
InChIInChI=1S/C17H25NO3S/c1-5-15(19)18-11-10-13-6-8-14(9-7-13)21-16(20)12-22-17(2,3)4/h6-9H,5,10-12H2,1-4H3,(H,18,19)
InChIKeyRQGUJTLYPBLPEP-UHFFFAOYSA-N
XLogP3.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(propanoylamino)ethyl]phenyl] 2-tert-butylsulfanylacetate?
The IUPAC name of [4-[2-(propanoylamino)ethyl]phenyl] 2-tert-butylsulfanylacetate (CID 67991696) is [4-[2-(propanoylamino)ethyl]phenyl] 2-tert-butylsulfanylacetate.
What is the SMILES notation for [4-[2-(propanoylamino)ethyl]phenyl] 2-tert-butylsulfanylacetate?
The canonical SMILES for [4-[2-(propanoylamino)ethyl]phenyl] 2-tert-butylsulfanylacetate is CCC(=O)NCCc1ccc(OC(=O)CSC(C)(C)C)cc1.
What is the InChIKey of [4-[2-(propanoylamino)ethyl]phenyl] 2-tert-butylsulfanylacetate?
The InChIKey is RQGUJTLYPBLPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-5-15(19)18-11-10-13-6-8-14(9-7-13)21-16(20)12-22-17(2,3)4/h6-9H,5,10-12H2,1-4H3,(H,18,19).
What are the key properties of [4-[2-(propanoylamino)ethyl]phenyl] 2-tert-butylsulfanylacetate?
[4-[2-(propanoylamino)ethyl]phenyl] 2-tert-butylsulfanylacetate has a molecular weight of 323.46 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(propanoylamino)ethyl]phenyl] 2-tert-butylsulfanylacetate is sourced from PubChem (CID 67991696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).