3-[(2-aminoacetyl)amino]propane-1-sulfonic acid

C5H12N2O4S — CID 25008464

IUPAC3-[(2-aminoacetyl)amino]propane-1-sulfonic acid
SMILESNCC(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C5H12N2O4S/c6-4-5(8)7-2-1-3-12(9,10)11/h1-4,6H2,(H,7,8)(H,9,10,11)
InChIKeyUFUKXJQAUDRSGL-UHFFFAOYSA-N
MW196.23 g/mol
LogP-1.66
Rot. Bonds5

About 3-[(2-aminoacetyl)amino]propane-1-sulfonic acid

3-[(2-aminoacetyl)amino]propane-1-sulfonic acid (PubChem CID 25008464) has the molecular formula C5H12N2O4S and a molecular weight of 196.23 g/mol. Its IUPAC name is 3-[(2-aminoacetyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(2-aminoacetyl)amino]propane-1-sulfonic acid
PubChem CID25008464
Molecular FormulaC5H12N2O4S
Molecular Weight196.23 g/mol
Exact Mass196.05
IUPAC Name3-[(2-aminoacetyl)amino]propane-1-sulfonic acid
SMILESNCC(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C5H12N2O4S/c6-4-5(8)7-2-1-3-12(9,10)11/h1-4,6H2,(H,7,8)(H,9,10,11)
InChIKeyUFUKXJQAUDRSGL-UHFFFAOYSA-N
XLogP-1.66
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
2-[(2-Amino-2-oxoethyl)ammonio]ethanesulfonate
CID 6993708
3-Acetamidopropane-1-sulfonate
CID 3636249
2-(2-Aminopropanoylamino)ethanesulfonic acid
CID 9899097
2-[3-[(2-Aminoacetyl)amino]propanoylamino]ethanesulfonic acid
CID 49864455
3,6-Diazaoctane-1,8-disulfonic acid, 4-oxo-5-thioxo-
CID 23422981
Alanyl-taurine
CID 15929422
2-(Glycylamino)ethane-1-sulfonic acid
CID 18780448
Propionyltaurine
CID 53723115
Cysteinyl taurine
CID 53906925

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminoacetyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[(2-aminoacetyl)amino]propane-1-sulfonic acid (CID 25008464) is 3-[(2-aminoacetyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(2-aminoacetyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[(2-aminoacetyl)amino]propane-1-sulfonic acid is NCC(=O)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[(2-aminoacetyl)amino]propane-1-sulfonic acid?
The InChIKey is UFUKXJQAUDRSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O4S/c6-4-5(8)7-2-1-3-12(9,10)11/h1-4,6H2,(H,7,8)(H,9,10,11).
What are the key properties of 3-[(2-aminoacetyl)amino]propane-1-sulfonic acid?
3-[(2-aminoacetyl)amino]propane-1-sulfonic acid has a molecular weight of 196.23 g/mol, XLogP of -1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminoacetyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 25008464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).