2-[(2-amino-2-oxoethyl)-(2-hydroxyethyl)amino]ethanesulfonic acid

C6H14N2O5S — CID 18435160

IUPAC2-[(2-amino-2-oxoethyl)-(2-hydroxyethyl)amino]ethanesulfonic acid
SMILESNC(=O)CN(CCO)CCS(=O)(=O)O
InChIInChI=1S/C6H14N2O5S/c7-6(10)5-8(1-3-9)2-4-14(11,12)13/h9H,1-5H2,(H2,7,10)(H,11,12,13)
InChIKeyBWHNSGFEAJBXLA-UHFFFAOYSA-N
MW226.25 g/mol
LogP-2.35
Rot. Bonds7

About 2-[(2-amino-2-oxoethyl)-(2-hydroxyethyl)amino]ethanesulfonic acid

2-[(2-amino-2-oxoethyl)-(2-hydroxyethyl)amino]ethanesulfonic acid (PubChem CID 18435160) has the molecular formula C6H14N2O5S and a molecular weight of 226.25 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-(2-hydroxyethyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-(2-hydroxyethyl)amino]ethanesulfonic acid
PubChem CID18435160
Molecular FormulaC6H14N2O5S
Molecular Weight226.25 g/mol
Exact Mass226.06
IUPAC Name2-[(2-amino-2-oxoethyl)-(2-hydroxyethyl)amino]ethanesulfonic acid
SMILESNC(=O)CN(CCO)CCS(=O)(=O)O
InChIInChI=1S/C6H14N2O5S/c7-6(10)5-8(1-3-9)2-4-14(11,12)13/h9H,1-5H2,(H2,7,10)(H,11,12,13)
InChIKeyBWHNSGFEAJBXLA-UHFFFAOYSA-N
XLogP-2.35
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 5-2.35
H-Bond Donors ≤ 53
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-amino-2-oxoethyl)-(2-hydroxyethyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-(2-hydroxyethyl)amino]ethanesulfonic acid (CID 18435160) is 2-[(2-amino-2-oxoethyl)-(2-hydroxyethyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-(2-hydroxyethyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-(2-hydroxyethyl)amino]ethanesulfonic acid is NC(=O)CN(CCO)CCS(=O)(=O)O.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-(2-hydroxyethyl)amino]ethanesulfonic acid?
The InChIKey is BWHNSGFEAJBXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O5S/c7-6(10)5-8(1-3-9)2-4-14(11,12)13/h9H,1-5H2,(H2,7,10)(H,11,12,13).
What are the key properties of 2-[(2-amino-2-oxoethyl)-(2-hydroxyethyl)amino]ethanesulfonic acid?
2-[(2-amino-2-oxoethyl)-(2-hydroxyethyl)amino]ethanesulfonic acid has a molecular weight of 226.25 g/mol, XLogP of -2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-(2-hydroxyethyl)amino]ethanesulfonic acid is sourced from PubChem (CID 18435160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).