[4-[(2-benzylsulfanylacetyl)amino]phenyl] propanoate

C18H19NO3S — CID 891549

IUPAC[4-[(2-benzylsulfanylacetyl)amino]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(NC(=O)CSCc2ccccc2)cc1
InChIInChI=1S/C18H19NO3S/c1-2-18(21)22-16-10-8-15(9-11-16)19-17(20)13-23-12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,19,20)
InChIKeyASJILOZEZJBFGA-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.87
Rot. Bonds7

About [4-[(2-benzylsulfanylacetyl)amino]phenyl] propanoate

[4-[(2-benzylsulfanylacetyl)amino]phenyl] propanoate (PubChem CID 891549) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is [4-[(2-benzylsulfanylacetyl)amino]phenyl] propanoate.

Molecular Properties

Compound Name[4-[(2-benzylsulfanylacetyl)amino]phenyl] propanoate
PubChem CID891549
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name[4-[(2-benzylsulfanylacetyl)amino]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(NC(=O)CSCc2ccccc2)cc1
InChIInChI=1S/C18H19NO3S/c1-2-18(21)22-16-10-8-15(9-11-16)19-17(20)13-23-12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,19,20)
InChIKeyASJILOZEZJBFGA-UHFFFAOYSA-N
XLogP3.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.87
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-benzylsulfanylacetyl)amino]phenyl] propanoate?
The IUPAC name of [4-[(2-benzylsulfanylacetyl)amino]phenyl] propanoate (CID 891549) is [4-[(2-benzylsulfanylacetyl)amino]phenyl] propanoate.
What is the SMILES notation for [4-[(2-benzylsulfanylacetyl)amino]phenyl] propanoate?
The canonical SMILES for [4-[(2-benzylsulfanylacetyl)amino]phenyl] propanoate is CCC(=O)Oc1ccc(NC(=O)CSCc2ccccc2)cc1.
What is the InChIKey of [4-[(2-benzylsulfanylacetyl)amino]phenyl] propanoate?
The InChIKey is ASJILOZEZJBFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-2-18(21)22-16-10-8-15(9-11-16)19-17(20)13-23-12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,19,20).
What are the key properties of [4-[(2-benzylsulfanylacetyl)amino]phenyl] propanoate?
[4-[(2-benzylsulfanylacetyl)amino]phenyl] propanoate has a molecular weight of 329.42 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-benzylsulfanylacetyl)amino]phenyl] propanoate is sourced from PubChem (CID 891549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).