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

C5H12N2O4S — CID 89187614

IUPAC2-[(2-amino-2-oxoethyl)-methylamino]ethanesulfonic acid
SMILESCN(CCS(=O)(=O)O)CC(N)=O
InChIInChI=1S/C5H12N2O4S/c1-7(4-5(6)8)2-3-12(9,10)11/h2-4H2,1H3,(H2,6,8)(H,9,10,11)
InChIKeyPQQYUNBGMGLVIA-UHFFFAOYSA-N
MW196.23 g/mol
LogP-1.71
Rot. Bonds5

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

2-[(2-amino-2-oxoethyl)-methylamino]ethanesulfonic acid (PubChem CID 89187614) has the molecular formula C5H12N2O4S and a molecular weight of 196.23 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-methylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-methylamino]ethanesulfonic acid
PubChem CID89187614
Molecular FormulaC5H12N2O4S
Molecular Weight196.23 g/mol
Exact Mass196.05
IUPAC Name2-[(2-amino-2-oxoethyl)-methylamino]ethanesulfonic acid
SMILESCN(CCS(=O)(=O)O)CC(N)=O
InChIInChI=1S/C5H12N2O4S/c1-7(4-5(6)8)2-3-12(9,10)11/h2-4H2,1H3,(H2,6,8)(H,9,10,11)
InChIKeyPQQYUNBGMGLVIA-UHFFFAOYSA-N
XLogP-1.71
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 5-1.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-methylamino]ethanesulfonic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-methylamino]ethanesulfonic acid (CID 89187614) is 2-[(2-amino-2-oxoethyl)-methylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-methylamino]ethanesulfonic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-methylamino]ethanesulfonic acid is CN(CCS(=O)(=O)O)CC(N)=O.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-methylamino]ethanesulfonic acid?
The InChIKey is PQQYUNBGMGLVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O4S/c1-7(4-5(6)8)2-3-12(9,10)11/h2-4H2,1H3,(H2,6,8)(H,9,10,11).
What are the key properties of 2-[(2-amino-2-oxoethyl)-methylamino]ethanesulfonic acid?
2-[(2-amino-2-oxoethyl)-methylamino]ethanesulfonic acid has a molecular weight of 196.23 g/mol, XLogP of -1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-methylamino]ethanesulfonic acid is sourced from PubChem (CID 89187614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).