[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate

C21H23NO3S — CID 55525250

IUPAC[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)NC(c1ccccc1)C1CC1
InChIInChI=1S/C21H23NO3S/c23-19(22-21(17-11-12-17)16-7-3-1-4-8-16)15-25-20(24)13-14-26-18-9-5-2-6-10-18/h1-10,17,21H,11-15H2,(H,22,23)
InChIKeyUZHVFLKADOMYGP-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.98
Rot. Bonds9

About [2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate

[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate (PubChem CID 55525250) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is [2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
PubChem CID55525250
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)NC(c1ccccc1)C1CC1
InChIInChI=1S/C21H23NO3S/c23-19(22-21(17-11-12-17)16-7-3-1-4-8-16)15-25-20(24)13-14-26-18-9-5-2-6-10-18/h1-10,17,21H,11-15H2,(H,22,23)
InChIKeyUZHVFLKADOMYGP-UHFFFAOYSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenylsulfanylpropanoate
CID 16531163
[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 55525266
[2-[[(S)-cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] acetate
CID 30313916
[2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate
CID 16531150
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 55315732
[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)propanoate
CID 55525398
N-(dicyclopropylmethyl)-3-phenylsulfanylpropanamide
CID 86918327
[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 55541254
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 11925032
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2437119
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 7843532
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-phenylsulfanylpropanoate
CID 9491705

Frequently Asked Questions

What is the IUPAC name of [2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate (CID 55525250) is [2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate is O=C(COC(=O)CCSc1ccccc1)NC(c1ccccc1)C1CC1.
What is the InChIKey of [2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate?
The InChIKey is UZHVFLKADOMYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c23-19(22-21(17-11-12-17)16-7-3-1-4-8-16)15-25-20(24)13-14-26-18-9-5-2-6-10-18/h1-10,17,21H,11-15H2,(H,22,23).
What are the key properties of [2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate?
[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate has a molecular weight of 369.49 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 55525250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).