methyl 2-(2-phenylethenylsulfonylcarbamoylamino)propanoate

C13H16N2O5S — CID 54315961

IUPACmethyl 2-(2-phenylethenylsulfonylcarbamoylamino)propanoate
SMILESCOC(=O)C(C)NC(=O)NS(=O)(=O)C=Cc1ccccc1
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)
InChIKeySOEOKELTQNARQK-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.85
Rot. Bonds5

About methyl 2-(2-phenylethenylsulfonylcarbamoylamino)propanoate

methyl 2-(2-phenylethenylsulfonylcarbamoylamino)propanoate (PubChem CID 54315961) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is methyl 2-(2-phenylethenylsulfonylcarbamoylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(2-phenylethenylsulfonylcarbamoylamino)propanoate
PubChem CID54315961
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Namemethyl 2-(2-phenylethenylsulfonylcarbamoylamino)propanoate
SMILESCOC(=O)C(C)NC(=O)NS(=O)(=O)C=Cc1ccccc1
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)
InChIKeySOEOKELTQNARQK-UHFFFAOYSA-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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Related Compounds

methyl N-[(E)-2-phenylethenyl]sulfonylcarbamate
CID 139258056
[(E)-2-phenylethenyl]sulfonylurea
CID 22750927
methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoate
CID 42912941
N-(2-phenylethenylsulfonyl)-2-phenylmethoxypropanamide
CID 103598013
(E)-2-phenyl-N-propan-2-ylethenesulfonamide
CID 23548846
methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]propanoate
CID 19166822
[(2S)-1-amino-1-oxopropan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 2571122
cyanomethyl (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849192
methyl 2-(3-phenylprop-2-enylamino)propanoate
CID 78989064
2,2-dimethyl-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoic acid
CID 68504147
[2-(dimethylamino)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849270
4-bromo-3,5-dimethoxy-N-[(E)-2-phenylethenyl]sulfonylbenzamide
CID 75403969

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-phenylethenylsulfonylcarbamoylamino)propanoate?
The IUPAC name of methyl 2-(2-phenylethenylsulfonylcarbamoylamino)propanoate (CID 54315961) is methyl 2-(2-phenylethenylsulfonylcarbamoylamino)propanoate.
What is the SMILES notation for methyl 2-(2-phenylethenylsulfonylcarbamoylamino)propanoate?
The canonical SMILES for methyl 2-(2-phenylethenylsulfonylcarbamoylamino)propanoate is COC(=O)C(C)NC(=O)NS(=O)(=O)C=Cc1ccccc1.
What is the InChIKey of methyl 2-(2-phenylethenylsulfonylcarbamoylamino)propanoate?
The InChIKey is SOEOKELTQNARQK-UHFFFAOYSA-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).
What are the key properties of methyl 2-(2-phenylethenylsulfonylcarbamoylamino)propanoate?
methyl 2-(2-phenylethenylsulfonylcarbamoylamino)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-(2-phenylethenylsulfonylcarbamoylamino)propanoate is sourced from PubChem (CID 54315961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).