[2-oxo-2-(prop-2-ynylamino)ethyl] 3-phenylsulfanylpropanoate

C14H15NO3S — CID 9491705

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] 3-phenylsulfanylpropanoate
SMILESC#CCNC(=O)COC(=O)CCSc1ccccc1
InChIInChI=1S/C14H15NO3S/c1-2-9-15-13(16)11-18-14(17)8-10-19-12-6-4-3-5-7-12/h1,3-7H,8-11H2,(H,15,16)
InChIKeyYBSYLPCLVBIBEE-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.46
Rot. Bonds7

About [2-oxo-2-(prop-2-ynylamino)ethyl] 3-phenylsulfanylpropanoate

[2-oxo-2-(prop-2-ynylamino)ethyl] 3-phenylsulfanylpropanoate (PubChem CID 9491705) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] 3-phenylsulfanylpropanoate
PubChem CID9491705
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] 3-phenylsulfanylpropanoate
SMILESC#CCNC(=O)COC(=O)CCSc1ccccc1
InChIInChI=1S/C14H15NO3S/c1-2-9-15-13(16)11-18-14(17)8-10-19-12-6-4-3-5-7-12/h1,3-7H,8-11H2,(H,15,16)
InChIKeyYBSYLPCLVBIBEE-UHFFFAOYSA-N
XLogP1.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate
CID 16531150
[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenylsulfanylpropanoate
CID 16531163
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 55315732
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2437119
2-phenylsulfanyl-N-prop-2-ynylacetamide
CID 78792428
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2583376
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate
CID 8841514
[2-(3-acetamidoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 8821487
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 7843710
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(4-methoxyphenyl)propanoate
CID 7628890
ethyl 4-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]benzoate
CID 8853703
N-but-3-ynyl-3-phenylsulfanylpropanamide
CID 90537944

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 3-phenylsulfanylpropanoate (CID 9491705) is [2-oxo-2-(prop-2-ynylamino)ethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] 3-phenylsulfanylpropanoate is C#CCNC(=O)COC(=O)CCSc1ccccc1.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] 3-phenylsulfanylpropanoate?
The InChIKey is YBSYLPCLVBIBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-2-9-15-13(16)11-18-14(17)8-10-19-12-6-4-3-5-7-12/h1,3-7H,8-11H2,(H,15,16).
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] 3-phenylsulfanylpropanoate?
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-phenylsulfanylpropanoate has a molecular weight of 277.35 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 9491705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).