3-aminopropane-1-sulfonic acid;3-but-2-enoyloxypropanoic acid

C10H19NO7S — CID 174802719

IUPAC3-aminopropane-1-sulfonic acid;3-but-2-enoyloxypropanoic acid
SMILESCC=CC(=O)OCCC(=O)O.NCCCS(=O)(=O)O
InChIInChI=1S/C7H10O4.C3H9NO3S/c1-2-3-7(10)11-5-4-6(8)9;4-2-1-3-8(5,6)7/h2-3H,4-5H2,1H3,(H,8,9);1-4H2,(H,5,6,7)
InChIKeyKNBUXEDOAUDNSI-UHFFFAOYSA-N
MW297.33 g/mol
LogP-0.20
Rot. Bonds7

About 3-aminopropane-1-sulfonic acid;3-but-2-enoyloxypropanoic acid

3-aminopropane-1-sulfonic acid;3-but-2-enoyloxypropanoic acid (PubChem CID 174802719) has the molecular formula C10H19NO7S and a molecular weight of 297.33 g/mol. Its IUPAC name is 3-aminopropane-1-sulfonic acid;3-but-2-enoyloxypropanoic acid.

Molecular Properties

Compound Name3-aminopropane-1-sulfonic acid;3-but-2-enoyloxypropanoic acid
PubChem CID174802719
Molecular FormulaC10H19NO7S
Molecular Weight297.33 g/mol
Exact Mass297.09
IUPAC Name3-aminopropane-1-sulfonic acid;3-but-2-enoyloxypropanoic acid
SMILESCC=CC(=O)OCCC(=O)O.NCCCS(=O)(=O)O
InChIInChI=1S/C7H10O4.C3H9NO3S/c1-2-3-7(10)11-5-4-6(8)9;4-2-1-3-8(5,6)7/h2-3H,4-5H2,1H3,(H,8,9);1-4H2,(H,5,6,7)
InChIKeyKNBUXEDOAUDNSI-UHFFFAOYSA-N
XLogP-0.20
TPSA143.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;3-but-2-enoyloxypropane-1-sulfonic acid;hydride
CID 173057738
3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid
CID 87428104
5-(4-but-2-enoyloxybutoxy)-5-oxopentanoic acid
CID 160682470
3-but-2-enoyloxypropyl-ethenyl-methyl-(3-sulfopropyl)azanium chloride
CID 176909660
3-(4-icosoxy-4-oxobut-2-enoyl)oxypropane-1-sulfonic acid
CID 57005863
calcium;7-(4-but-2-enoyloxybutoxy)-7-oxoheptanoic acid;hydride
CID 174879871
potassium;3-aminopropane-1-sulfonic acid;chloride
CID 172840895
strontium;3-aminopropane-1-sulfonic acid;hydride
CID 174544625
2-[(E)-but-2-enoyl]oxyethyl (E)-but-2-enoate;ethane-1,2-diol
CID 87089825
4-[[3-but-2-enoyloxypropyl-bis(trimethylsilyloxy)silyl]oxy-dimethylsilyl]butanoic acid
CID 173409415
sodium;3-but-2-enoyloxy-2-(but-2-enoyloxymethyl)propanoic acid;propane-1-sulfonic acid
CID 174919457
butan-1-amine;2-cyanoethyl but-2-enoate
CID 173419918

Frequently Asked Questions

What is the IUPAC name of 3-aminopropane-1-sulfonic acid;3-but-2-enoyloxypropanoic acid?
The IUPAC name of 3-aminopropane-1-sulfonic acid;3-but-2-enoyloxypropanoic acid (CID 174802719) is 3-aminopropane-1-sulfonic acid;3-but-2-enoyloxypropanoic acid.
What is the SMILES notation for 3-aminopropane-1-sulfonic acid;3-but-2-enoyloxypropanoic acid?
The canonical SMILES for 3-aminopropane-1-sulfonic acid;3-but-2-enoyloxypropanoic acid is CC=CC(=O)OCCC(=O)O.NCCCS(=O)(=O)O.
What is the InChIKey of 3-aminopropane-1-sulfonic acid;3-but-2-enoyloxypropanoic acid?
The InChIKey is KNBUXEDOAUDNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4.C3H9NO3S/c1-2-3-7(10)11-5-4-6(8)9;4-2-1-3-8(5,6)7/h2-3H,4-5H2,1H3,(H,8,9);1-4H2,(H,5,6,7).
What are the key properties of 3-aminopropane-1-sulfonic acid;3-but-2-enoyloxypropanoic acid?
3-aminopropane-1-sulfonic acid;3-but-2-enoyloxypropanoic acid has a molecular weight of 297.33 g/mol, XLogP of -0.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropane-1-sulfonic acid;3-but-2-enoyloxypropanoic acid is sourced from PubChem (CID 174802719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).