3-[2-(methanesulfinamido)ethoxy]propanoic acid

C6H13NO4S — CID 158696770

IUPAC3-[2-(methanesulfinamido)ethoxy]propanoic acid
SMILESCS(=O)NCCOCCC(=O)O
InChIInChI=1S/C6H13NO4S/c1-12(10)7-3-5-11-4-2-6(8)9/h7H,2-5H2,1H3,(H,8,9)
InChIKeyXALABPAHMLUQGV-UHFFFAOYSA-N
MW195.24 g/mol
LogP-0.64
Rot. Bonds7

About 3-[2-(methanesulfinamido)ethoxy]propanoic acid

3-[2-(methanesulfinamido)ethoxy]propanoic acid (PubChem CID 158696770) has the molecular formula C6H13NO4S and a molecular weight of 195.24 g/mol. Its IUPAC name is 3-[2-(methanesulfinamido)ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-(methanesulfinamido)ethoxy]propanoic acid
PubChem CID158696770
Molecular FormulaC6H13NO4S
Molecular Weight195.24 g/mol
Exact Mass195.06
IUPAC Name3-[2-(methanesulfinamido)ethoxy]propanoic acid
SMILESCS(=O)NCCOCCC(=O)O
InChIInChI=1S/C6H13NO4S/c1-12(10)7-3-5-11-4-2-6(8)9/h7H,2-5H2,1H3,(H,8,9)
InChIKeyXALABPAHMLUQGV-UHFFFAOYSA-N
XLogP-0.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(methanesulfinamido)ethoxy]propanoic 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

3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 170424406
3-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]propanoic acid
CID 13225972
3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 59584462
3-[2-[2-(carboxyamino)ethoxy]ethoxy]propanoic acid
CID 176555841
3-[2-[2-[4-(ethylamino)butylamino]ethoxy]ethoxy]propanoic acid
CID 153323532
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 71310695
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 91757835
3-(2-methylsulfanylethoxy)propanoic acid
CID 127003779
3-[2-[2-[2-[2-[2-[2-[2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 172894169
3-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]propanoic acid
CID 175775195
3-[2-[2-[2-[2-[3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 156873078
3-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 155128339

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methanesulfinamido)ethoxy]propanoic acid?
The IUPAC name of 3-[2-(methanesulfinamido)ethoxy]propanoic acid (CID 158696770) is 3-[2-(methanesulfinamido)ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-(methanesulfinamido)ethoxy]propanoic acid?
The canonical SMILES for 3-[2-(methanesulfinamido)ethoxy]propanoic acid is CS(=O)NCCOCCC(=O)O.
What is the InChIKey of 3-[2-(methanesulfinamido)ethoxy]propanoic acid?
The InChIKey is XALABPAHMLUQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4S/c1-12(10)7-3-5-11-4-2-6(8)9/h7H,2-5H2,1H3,(H,8,9).
What are the key properties of 3-[2-(methanesulfinamido)ethoxy]propanoic acid?
3-[2-(methanesulfinamido)ethoxy]propanoic acid has a molecular weight of 195.24 g/mol, XLogP of -0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methanesulfinamido)ethoxy]propanoic acid is sourced from PubChem (CID 158696770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).