[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate

C14H19N3O5S — CID 4788116

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
SMILESC=CCNC(=O)NC(=O)COC(=O)CSCc1c(C)noc1C
InChIInChI=1S/C14H19N3O5S/c1-4-5-15-14(20)16-12(18)6-21-13(19)8-23-7-11-9(2)17-22-10(11)3/h4H,1,5-8H2,2-3H3,(H2,15,16,18,20)
InChIKeyQZXDSGLDJNPHSB-UHFFFAOYSA-N
MW341.39 g/mol
LogP1.08
Rot. Bonds8

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate (PubChem CID 4788116) has the molecular formula C14H19N3O5S and a molecular weight of 341.39 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
PubChem CID4788116
Molecular FormulaC14H19N3O5S
Molecular Weight341.39 g/mol
Exact Mass341.10
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
SMILESC=CCNC(=O)NC(=O)COC(=O)CSCc1c(C)noc1C
InChIInChI=1S/C14H19N3O5S/c1-4-5-15-14(20)16-12(18)6-21-13(19)8-23-7-11-9(2)17-22-10(11)3/h4H,1,5-8H2,2-3H3,(H2,15,16,18,20)
InChIKeyQZXDSGLDJNPHSB-UHFFFAOYSA-N
XLogP1.08
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate (CID 4788116) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate is C=CCNC(=O)NC(=O)COC(=O)CSCc1c(C)noc1C.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The InChIKey is QZXDSGLDJNPHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5S/c1-4-5-15-14(20)16-12(18)6-21-13(19)8-23-7-11-9(2)17-22-10(11)3/h4H,1,5-8H2,2-3H3,(H2,15,16,18,20).
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate has a molecular weight of 341.39 g/mol, XLogP of 1.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate is sourced from PubChem (CID 4788116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).