ethyl 2-benzyl-3-sulfonylpropanoate;guanidine

C13H19N3O4S — CID 86751650

IUPACethyl 2-benzyl-3-sulfonylpropanoate;guanidine
SMILESCCOC(=O)C(C=S(=O)=O)Cc1ccccc1.[H]N=C(N)N
InChIInChI=1S/C12H14O4S.CH5N3/c1-2-16-12(13)11(9-17(14)15)8-10-6-4-3-5-7-10;2-1(3)4/h3-7,9,11H,2,8H2,1H3;(H5,2,3,4)
InChIKeyBMULWEVQVHXLEV-UHFFFAOYSA-N
MW313.38 g/mol
LogP-0.07
Rot. Bonds5

About ethyl 2-benzyl-3-sulfonylpropanoate;guanidine

ethyl 2-benzyl-3-sulfonylpropanoate;guanidine (PubChem CID 86751650) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is ethyl 2-benzyl-3-sulfonylpropanoate;guanidine.

Molecular Properties

Compound Nameethyl 2-benzyl-3-sulfonylpropanoate;guanidine
PubChem CID86751650
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Nameethyl 2-benzyl-3-sulfonylpropanoate;guanidine
SMILESCCOC(=O)C(C=S(=O)=O)Cc1ccccc1.[H]N=C(N)N
InChIInChI=1S/C12H14O4S.CH5N3/c1-2-16-12(13)11(9-17(14)15)8-10-6-4-3-5-7-10;2-1(3)4/h3-7,9,11H,2,8H2,1H3;(H5,2,3,4)
InChIKeyBMULWEVQVHXLEV-UHFFFAOYSA-N
XLogP-0.07
TPSA136.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 2-benzyl-3-sulfonylpropanoate;guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-3-sulfonylpropanoic acid;guanidine
CID 86751649
ethane;ethyl 2-benzyl-3-oxopropanoate
CID 91521387
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
ethyl 2-benzyl-3-hydroxyhexanoate
CID 134853996
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
diethyl (2S,3R)-2-benzyl-3-hydroxybutanedioate
CID 12567693
diethyl (3S)-2-benzyl-3-hydroxybutanedioate
CID 57289528
ethyl 2-benzylsulfinylpentanoate
CID 83049453
ethyl 2-amino-3-phenylpropanoate;isocyanic acid
CID 175019136

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-3-sulfonylpropanoate;guanidine?
The IUPAC name of ethyl 2-benzyl-3-sulfonylpropanoate;guanidine (CID 86751650) is ethyl 2-benzyl-3-sulfonylpropanoate;guanidine.
What is the SMILES notation for ethyl 2-benzyl-3-sulfonylpropanoate;guanidine?
The canonical SMILES for ethyl 2-benzyl-3-sulfonylpropanoate;guanidine is CCOC(=O)C(C=S(=O)=O)Cc1ccccc1.[H]N=C(N)N.
What is the InChIKey of ethyl 2-benzyl-3-sulfonylpropanoate;guanidine?
The InChIKey is BMULWEVQVHXLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S.CH5N3/c1-2-16-12(13)11(9-17(14)15)8-10-6-4-3-5-7-10;2-1(3)4/h3-7,9,11H,2,8H2,1H3;(H5,2,3,4).
What are the key properties of ethyl 2-benzyl-3-sulfonylpropanoate;guanidine?
ethyl 2-benzyl-3-sulfonylpropanoate;guanidine has a molecular weight of 313.38 g/mol, XLogP of -0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3-sulfonylpropanoate;guanidine is sourced from PubChem (CID 86751650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).