3-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]propane-1-sulfonic acid

C10H19NO5S — CID 89470521

IUPAC3-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]propane-1-sulfonic acid
SMILESC=C(C)C(=O)OCCN(C)CCCS(=O)(=O)O
InChIInChI=1S/C10H19NO5S/c1-9(2)10(12)16-7-6-11(3)5-4-8-17(13,14)15/h1,4-8H2,2-3H3,(H,13,14,15)
InChIKeyVGBJRGGLLVIZQP-UHFFFAOYSA-N
MW265.33 g/mol
LogP0.32
Rot. Bonds8

About 3-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]propane-1-sulfonic acid

3-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]propane-1-sulfonic acid (PubChem CID 89470521) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]propane-1-sulfonic acid
PubChem CID89470521
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Name3-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]propane-1-sulfonic acid
SMILESC=C(C)C(=O)OCCN(C)CCCS(=O)(=O)O
InChIInChI=1S/C10H19NO5S/c1-9(2)10(12)16-7-6-11(3)5-4-8-17(13,14)15/h1,4-8H2,2-3H3,(H,13,14,15)
InChIKeyVGBJRGGLLVIZQP-UHFFFAOYSA-N
XLogP0.32
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]propane-1-sulfonic acid 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-[2-acetyloxyethyl(methyl)amino]ethyl 2-methylprop-2-enoate
CID 88902342
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
CID 139744922
potassium;hydride;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 173327634
2-[but-3-enyl(methyl)amino]ethyl 2-methylprop-2-enoate
CID 87914656
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethanesulfonic acid
CID 122611081
3-[ethyl(2-methylprop-2-enoyloxy)amino]propane-1-sulfonic acid
CID 87146950
2-(dimethylamino)ethyl 2-methylprop-2-enoate;hydrazine
CID 161393762
2-[(2-methoxy-2-oxoethyl)-methylamino]ethyl 2-methylprop-2-enoate
CID 163436746
2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethyl hydrogen sulfate
CID 173011820
4-[methyl-[4-(2-methylprop-2-enoylamino)butyl]amino]butane-1-sulfonic acid
CID 170161162
dibutyl-[3-(2-methylprop-2-enoyloxy)propyl]-(3-sulfopropyl)azanium
CID 134346440
2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethane;formaldehyde
CID 142905886

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]propane-1-sulfonic acid (CID 89470521) is 3-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]propane-1-sulfonic acid is C=C(C)C(=O)OCCN(C)CCCS(=O)(=O)O.
What is the InChIKey of 3-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]propane-1-sulfonic acid?
The InChIKey is VGBJRGGLLVIZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-9(2)10(12)16-7-6-11(3)5-4-8-17(13,14)15/h1,4-8H2,2-3H3,(H,13,14,15).
What are the key properties of 3-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]propane-1-sulfonic acid?
3-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]propane-1-sulfonic acid has a molecular weight of 265.33 g/mol, XLogP of 0.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 89470521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).