methyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoylamino]propanoate

C13H16N2O5S — CID 22750895

IUPACmethyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)NS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H16N2O5S/c1-10(12(16)20-2)14-13(17)15-21(18,19)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,14,15,17)/b9-8+
InChIKeySOEOKELTQNARQK-CMDGGOBGSA-N
MW312.35 g/mol
LogP0.85
Rot. Bonds5

About methyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoylamino]propanoate

methyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoylamino]propanoate (PubChem CID 22750895) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is methyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoylamino]propanoate
PubChem CID22750895
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Namemethyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)NS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H16N2O5S/c1-10(12(16)20-2)14-13(17)15-21(18,19)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,14,15,17)/b9-8+
InChIKeySOEOKELTQNARQK-CMDGGOBGSA-N
XLogP0.85
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoylamino]propanoate?
The IUPAC name of methyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoylamino]propanoate (CID 22750895) is methyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoylamino]propanoate.
What is the SMILES notation for methyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoylamino]propanoate?
The canonical SMILES for methyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoylamino]propanoate is COC(=O)C(C)NC(=O)NS(=O)(=O)/C=C/c1ccccc1.
What is the InChIKey of methyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoylamino]propanoate?
The InChIKey is SOEOKELTQNARQK-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-10(12(16)20-2)14-13(17)15-21(18,19)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,14,15,17)/b9-8+.
What are the key properties of methyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoylamino]propanoate?
methyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoylamino]propanoate has a molecular weight of 312.35 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoylamino]propanoate is sourced from PubChem (CID 22750895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).