1-acetamido-2-aminoethanesulfonic acid

C4H10N2O4S — CID 18927961

IUPAC1-acetamido-2-aminoethanesulfonic acid
SMILESCC(=O)NC(CN)S(=O)(=O)O
InChIInChI=1S/C4H10N2O4S/c1-3(7)6-4(2-5)11(8,9)10/h4H,2,5H2,1H3,(H,6,7)(H,8,9,10)
InChIKeyTVSIGVSTARIGSI-UHFFFAOYSA-N
MW182.20 g/mol
LogP-1.70
Rot. Bonds3

About 1-acetamido-2-aminoethanesulfonic acid

1-acetamido-2-aminoethanesulfonic acid (PubChem CID 18927961) has the molecular formula C4H10N2O4S and a molecular weight of 182.20 g/mol. Its IUPAC name is 1-acetamido-2-aminoethanesulfonic acid.

Molecular Properties

Compound Name1-acetamido-2-aminoethanesulfonic acid
PubChem CID18927961
Molecular FormulaC4H10N2O4S
Molecular Weight182.20 g/mol
Exact Mass182.04
IUPAC Name1-acetamido-2-aminoethanesulfonic acid
SMILESCC(=O)NC(CN)S(=O)(=O)O
InChIInChI=1S/C4H10N2O4S/c1-3(7)6-4(2-5)11(8,9)10/h4H,2,5H2,1H3,(H,6,7)(H,8,9,10)
InChIKeyTVSIGVSTARIGSI-UHFFFAOYSA-N
XLogP-1.70
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 5-1.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Acamprosate
CID 71158
N-(2-acetamido)-2-aminoethanesulfonic acid
CID 81832
N-Acetyltaurine
CID 159864
Magnesium N-acetyl taurate
CID 158655510
2-Acetamidoethanesulfonate
CID 20521519
2-(2-Aminopropanoylamino)ethanesulfonic acid
CID 9899097
N-(2-sulfamoylethyl)acetamide
CID 21989478
2-amino-N-(cyanomethyl)acetamide methanesulfonate
CID 85567610
2-[3-[(2-Aminoacetyl)amino]propanoylamino]ethanesulfonic acid
CID 49864455
3,6-Diazaoctane-1,8-disulfonic acid, 4-oxo-5-thioxo-
CID 23422981
(2-Acetamido)-2 aminoethanesulfonic acid
CID 10219696
Alanyl-taurine
CID 15929422

Frequently Asked Questions

What is the IUPAC name of 1-acetamido-2-aminoethanesulfonic acid?
The IUPAC name of 1-acetamido-2-aminoethanesulfonic acid (CID 18927961) is 1-acetamido-2-aminoethanesulfonic acid.
What is the SMILES notation for 1-acetamido-2-aminoethanesulfonic acid?
The canonical SMILES for 1-acetamido-2-aminoethanesulfonic acid is CC(=O)NC(CN)S(=O)(=O)O.
What is the InChIKey of 1-acetamido-2-aminoethanesulfonic acid?
The InChIKey is TVSIGVSTARIGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O4S/c1-3(7)6-4(2-5)11(8,9)10/h4H,2,5H2,1H3,(H,6,7)(H,8,9,10).
What are the key properties of 1-acetamido-2-aminoethanesulfonic acid?
1-acetamido-2-aminoethanesulfonic acid has a molecular weight of 182.20 g/mol, XLogP of -1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-2-aminoethanesulfonic acid is sourced from PubChem (CID 18927961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).