2-[[2-(2-sulfoethylamino)oxyacetyl]amino]acetic acid

C6H12N2O7S — CID 141040197

IUPAC2-[[2-(2-sulfoethylamino)oxyacetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CONCCS(=O)(=O)O
InChIInChI=1S/C6H12N2O7S/c9-5(7-3-6(10)11)4-15-8-1-2-16(12,13)14/h8H,1-4H2,(H,7,9)(H,10,11)(H,12,13,14)
InChIKeyJMPUUMJWJXLEBO-UHFFFAOYSA-N
MW256.24 g/mol
LogP-2.40
Rot. Bonds8

About 2-[[2-(2-sulfoethylamino)oxyacetyl]amino]acetic acid

2-[[2-(2-sulfoethylamino)oxyacetyl]amino]acetic acid (PubChem CID 141040197) has the molecular formula C6H12N2O7S and a molecular weight of 256.24 g/mol. Its IUPAC name is 2-[[2-(2-sulfoethylamino)oxyacetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-sulfoethylamino)oxyacetyl]amino]acetic acid
PubChem CID141040197
Molecular FormulaC6H12N2O7S
Molecular Weight256.24 g/mol
Exact Mass256.04
IUPAC Name2-[[2-(2-sulfoethylamino)oxyacetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CONCCS(=O)(=O)O
InChIInChI=1S/C6H12N2O7S/c9-5(7-3-6(10)11)4-15-8-1-2-16(12,13)14/h8H,1-4H2,(H,7,9)(H,10,11)(H,12,13,14)
InChIKeyJMPUUMJWJXLEBO-UHFFFAOYSA-N
XLogP-2.40
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 5-2.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-sulfoethylamino)oxyacetyl]amino]acetic acid?
The IUPAC name of 2-[[2-(2-sulfoethylamino)oxyacetyl]amino]acetic acid (CID 141040197) is 2-[[2-(2-sulfoethylamino)oxyacetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(2-sulfoethylamino)oxyacetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(2-sulfoethylamino)oxyacetyl]amino]acetic acid is O=C(O)CNC(=O)CONCCS(=O)(=O)O.
What is the InChIKey of 2-[[2-(2-sulfoethylamino)oxyacetyl]amino]acetic acid?
The InChIKey is JMPUUMJWJXLEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O7S/c9-5(7-3-6(10)11)4-15-8-1-2-16(12,13)14/h8H,1-4H2,(H,7,9)(H,10,11)(H,12,13,14).
What are the key properties of 2-[[2-(2-sulfoethylamino)oxyacetyl]amino]acetic acid?
2-[[2-(2-sulfoethylamino)oxyacetyl]amino]acetic acid has a molecular weight of 256.24 g/mol, XLogP of -2.40, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-sulfoethylamino)oxyacetyl]amino]acetic acid is sourced from PubChem (CID 141040197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).