3-(3-aminopropanoylamino)propane-1-sulfonic acid

C6H14N2O4S — CID 13146353

IUPAC3-(3-aminopropanoylamino)propane-1-sulfonic acid
SMILESNCCC(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C6H14N2O4S/c7-3-2-6(9)8-4-1-5-13(10,11)12/h1-5,7H2,(H,8,9)(H,10,11,12)
InChIKeyOTAAIRSWHFPFKH-UHFFFAOYSA-N
MW210.25 g/mol
LogP-1.27
Rot. Bonds6

About 3-(3-aminopropanoylamino)propane-1-sulfonic acid

3-(3-aminopropanoylamino)propane-1-sulfonic acid (PubChem CID 13146353) has the molecular formula C6H14N2O4S and a molecular weight of 210.25 g/mol. Its IUPAC name is 3-(3-aminopropanoylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3-aminopropanoylamino)propane-1-sulfonic acid
PubChem CID13146353
Molecular FormulaC6H14N2O4S
Molecular Weight210.25 g/mol
Exact Mass210.07
IUPAC Name3-(3-aminopropanoylamino)propane-1-sulfonic acid
SMILESNCCC(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C6H14N2O4S/c7-3-2-6(9)8-4-1-5-13(10,11)12/h1-5,7H2,(H,8,9)(H,10,11,12)
InChIKeyOTAAIRSWHFPFKH-UHFFFAOYSA-N
XLogP-1.27
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 5-1.27
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-Acetyltaurine
CID 159864
3-Acetamidopropane-1-sulfonate
CID 3636249
2-(2-Aminopropanoylamino)ethanesulfonic acid
CID 9899097
N-propanoyltaurine
CID 172407762
2-[3-[(2-Aminoacetyl)amino]propanoylamino]ethanesulfonic acid
CID 49864455
Pivaloyltaurine
CID 194447
2-[(2,2,2-Trifluoroethyl)carbamoyl]ethane-1-sulfonic acid
CID 134693296
((3-Aminopropanoyl)amino)methanesulfonic acid
CID 344576
Alanyl-taurine
CID 15929422
Propionyltaurine
CID 53723115
Butanoyltaurine
CID 85956605

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropanoylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(3-aminopropanoylamino)propane-1-sulfonic acid (CID 13146353) is 3-(3-aminopropanoylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(3-aminopropanoylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(3-aminopropanoylamino)propane-1-sulfonic acid is NCCC(=O)NCCCS(=O)(=O)O.
What is the InChIKey of 3-(3-aminopropanoylamino)propane-1-sulfonic acid?
The InChIKey is OTAAIRSWHFPFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O4S/c7-3-2-6(9)8-4-1-5-13(10,11)12/h1-5,7H2,(H,8,9)(H,10,11,12).
What are the key properties of 3-(3-aminopropanoylamino)propane-1-sulfonic acid?
3-(3-aminopropanoylamino)propane-1-sulfonic acid has a molecular weight of 210.25 g/mol, XLogP of -1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropanoylamino)propane-1-sulfonic acid is sourced from PubChem (CID 13146353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).