3-(2-methoxyethylamino)-2-sulfopropanoic acid

C6H13NO6S — CID 21395645

IUPAC3-(2-methoxyethylamino)-2-sulfopropanoic acid
SMILESCOCCNCC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C6H13NO6S/c1-13-3-2-7-4-5(6(8)9)14(10,11)12/h5,7H,2-4H2,1H3,(H,8,9)(H,10,11,12)
InChIKeyVVGCOTVFPSNNHP-UHFFFAOYSA-N
MW227.24 g/mol
LogP-1.44
Rot. Bonds7

About 3-(2-methoxyethylamino)-2-sulfopropanoic acid

3-(2-methoxyethylamino)-2-sulfopropanoic acid (PubChem CID 21395645) has the molecular formula C6H13NO6S and a molecular weight of 227.24 g/mol. Its IUPAC name is 3-(2-methoxyethylamino)-2-sulfopropanoic acid.

Molecular Properties

Compound Name3-(2-methoxyethylamino)-2-sulfopropanoic acid
PubChem CID21395645
Molecular FormulaC6H13NO6S
Molecular Weight227.24 g/mol
Exact Mass227.05
IUPAC Name3-(2-methoxyethylamino)-2-sulfopropanoic acid
SMILESCOCCNCC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C6H13NO6S/c1-13-3-2-7-4-5(6(8)9)14(10,11)12/h5,7H,2-4H2,1H3,(H,8,9)(H,10,11,12)
InChIKeyVVGCOTVFPSNNHP-UHFFFAOYSA-N
XLogP-1.44
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 5-1.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-methoxyethylamino)-2-sulfopropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylamino)-2-sulfopropanoic acid?
The IUPAC name of 3-(2-methoxyethylamino)-2-sulfopropanoic acid (CID 21395645) is 3-(2-methoxyethylamino)-2-sulfopropanoic acid.
What is the SMILES notation for 3-(2-methoxyethylamino)-2-sulfopropanoic acid?
The canonical SMILES for 3-(2-methoxyethylamino)-2-sulfopropanoic acid is COCCNCC(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 3-(2-methoxyethylamino)-2-sulfopropanoic acid?
The InChIKey is VVGCOTVFPSNNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO6S/c1-13-3-2-7-4-5(6(8)9)14(10,11)12/h5,7H,2-4H2,1H3,(H,8,9)(H,10,11,12).
What are the key properties of 3-(2-methoxyethylamino)-2-sulfopropanoic acid?
3-(2-methoxyethylamino)-2-sulfopropanoic acid has a molecular weight of 227.24 g/mol, XLogP of -1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylamino)-2-sulfopropanoic acid is sourced from PubChem (CID 21395645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).