2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]ethanesulfonic acid

C6H12N2O6S — CID 87973512

IUPAC2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]ethanesulfonic acid
SMILESO=C(CO)NCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C6H12N2O6S/c9-4-6(11)8-3-5(10)7-1-2-15(12,13)14/h9H,1-4H2,(H,7,10)(H,8,11)(H,12,13,14)
InChIKeyIIJYQRQTRGCYMH-UHFFFAOYSA-N
MW240.24 g/mol
LogP-2.90
Rot. Bonds6

About 2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]ethanesulfonic acid

2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]ethanesulfonic acid (PubChem CID 87973512) has the molecular formula C6H12N2O6S and a molecular weight of 240.24 g/mol. Its IUPAC name is 2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]ethanesulfonic acid
PubChem CID87973512
Molecular FormulaC6H12N2O6S
Molecular Weight240.24 g/mol
Exact Mass240.04
IUPAC Name2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]ethanesulfonic acid
SMILESO=C(CO)NCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C6H12N2O6S/c9-4-6(11)8-3-5(10)7-1-2-15(12,13)14/h9H,1-4H2,(H,7,10)(H,8,11)(H,12,13,14)
InChIKeyIIJYQRQTRGCYMH-UHFFFAOYSA-N
XLogP-2.90
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 5-2.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]ethanesulfonic acid (CID 87973512) is 2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]ethanesulfonic acid is O=C(CO)NCC(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]ethanesulfonic acid?
The InChIKey is IIJYQRQTRGCYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O6S/c9-4-6(11)8-3-5(10)7-1-2-15(12,13)14/h9H,1-4H2,(H,7,10)(H,8,11)(H,12,13,14).
What are the key properties of 2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]ethanesulfonic acid?
2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]ethanesulfonic acid has a molecular weight of 240.24 g/mol, XLogP of -2.90, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]ethanesulfonic acid is sourced from PubChem (CID 87973512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).