dimethylamino propanoate;ethanesulfonic acid

C7H17NO5S — CID 90220657

IUPACdimethylamino propanoate;ethanesulfonic acid
SMILESCCC(=O)ON(C)C.CCS(=O)(=O)O
InChIInChI=1S/C5H11NO2.C2H6O3S/c1-4-5(7)8-6(2)3;1-2-6(3,4)5/h4H2,1-3H3;2H2,1H3,(H,3,4,5)
InChIKeyJRTQLGFCEKSVQB-UHFFFAOYSA-N
MW227.28 g/mol
LogP0.31
Rot. Bonds3

About dimethylamino propanoate;ethanesulfonic acid

dimethylamino propanoate;ethanesulfonic acid (PubChem CID 90220657) has the molecular formula C7H17NO5S and a molecular weight of 227.28 g/mol. Its IUPAC name is dimethylamino propanoate;ethanesulfonic acid.

Molecular Properties

Compound Namedimethylamino propanoate;ethanesulfonic acid
PubChem CID90220657
Molecular FormulaC7H17NO5S
Molecular Weight227.28 g/mol
Exact Mass227.08
IUPAC Namedimethylamino propanoate;ethanesulfonic acid
SMILESCCC(=O)ON(C)C.CCS(=O)(=O)O
InChIInChI=1S/C5H11NO2.C2H6O3S/c1-4-5(7)8-6(2)3;1-2-6(3,4)5/h4H2,1-3H3;2H2,1H3,(H,3,4,5)
InChIKeyJRTQLGFCEKSVQB-UHFFFAOYSA-N
XLogP0.31
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze dimethylamino propanoate;ethanesulfonic 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

Dimethylamino propanoate;2-hydroxyethanesulfonic acid
CID 90220414
Dimethylamino propanoate;methanesulfonic acid
CID 90220718
2-(Dimethylaminooxysulfonyl)acetic acid
CID 90794070
5-(Dimethylaminooxy)-5-oxopentane-1-sulfonic acid
CID 174474422
1,4-Bis(dimethylaminooxy)-1,4-dioxobutane-2-sulfonic acid
CID 175226273

Frequently Asked Questions

What is the IUPAC name of dimethylamino propanoate;ethanesulfonic acid?
The IUPAC name of dimethylamino propanoate;ethanesulfonic acid (CID 90220657) is dimethylamino propanoate;ethanesulfonic acid.
What is the SMILES notation for dimethylamino propanoate;ethanesulfonic acid?
The canonical SMILES for dimethylamino propanoate;ethanesulfonic acid is CCC(=O)ON(C)C.CCS(=O)(=O)O.
What is the InChIKey of dimethylamino propanoate;ethanesulfonic acid?
The InChIKey is JRTQLGFCEKSVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.C2H6O3S/c1-4-5(7)8-6(2)3;1-2-6(3,4)5/h4H2,1-3H3;2H2,1H3,(H,3,4,5).
What are the key properties of dimethylamino propanoate;ethanesulfonic acid?
dimethylamino propanoate;ethanesulfonic acid has a molecular weight of 227.28 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylamino propanoate;ethanesulfonic acid is sourced from PubChem (CID 90220657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).