3-[[(E)-oct-2-enoyl]amino]propane-1-sulfonic acid

C11H21NO4S — CID 101283798

IUPAC3-[[(E)-oct-2-enoyl]amino]propane-1-sulfonic acid
SMILESCCCCC/C=C/C(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C11H21NO4S/c1-2-3-4-5-6-8-11(13)12-9-7-10-17(14,15)16/h6,8H,2-5,7,9-10H2,1H3,(H,12,13)(H,14,15,16)/b8-6+
InChIKeyZHFKXMGKZVVNEN-SOFGYWHQSA-N
MW263.36 g/mol
LogP1.52
Rot. Bonds9

About 3-[[(E)-oct-2-enoyl]amino]propane-1-sulfonic acid

3-[[(E)-oct-2-enoyl]amino]propane-1-sulfonic acid (PubChem CID 101283798) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is 3-[[(E)-oct-2-enoyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(E)-oct-2-enoyl]amino]propane-1-sulfonic acid
PubChem CID101283798
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name3-[[(E)-oct-2-enoyl]amino]propane-1-sulfonic acid
SMILESCCCCC/C=C/C(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C11H21NO4S/c1-2-3-4-5-6-8-11(13)12-9-7-10-17(14,15)16/h6,8H,2-5,7,9-10H2,1H3,(H,12,13)(H,14,15,16)/b8-6+
InChIKeyZHFKXMGKZVVNEN-SOFGYWHQSA-N
XLogP1.52
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(E)-dodec-2-enoyl]amino]butane-1-sulfonic acid
CID 101284524
(E)-N-butyldec-2-enamide
CID 160628271
N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide
CID 87333364
3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid
CID 101283868
calcium;4-[[(E)-henicos-2-enoyl]amino]butane-1-sulfonic acid;(E)-N-(4-sulfonatobutyl)henicos-2-enimidate
CID 101284570
4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid
CID 101284550
(E)-N-[3-[methyl-[3-[[(E)-oct-2-enoyl]amino]propyl]amino]propyl]oct-2-enamide
CID 102116540
3-[[(E)-oct-2-enoyl]amino]propanoic acid
CID 101276344
N-(2-sulfanylethyl)dec-2-enamide
CID 88633886
3-(hexanoylamino)propane-1-sulfonic acid
CID 122611271
(Z)-4-[[(Z)-docos-13-enyl]amino]-4-oxobut-2-enoic acid
CID 86748487
(E)-N-[3-[3-hydroxypropyl-[3-[[(E)-oct-2-enoyl]amino]propyl]amino]propyl]oct-2-enamide
CID 101285798

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-oct-2-enoyl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(E)-oct-2-enoyl]amino]propane-1-sulfonic acid (CID 101283798) is 3-[[(E)-oct-2-enoyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(E)-oct-2-enoyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(E)-oct-2-enoyl]amino]propane-1-sulfonic acid is CCCCC/C=C/C(=O)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[[(E)-oct-2-enoyl]amino]propane-1-sulfonic acid?
The InChIKey is ZHFKXMGKZVVNEN-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-2-3-4-5-6-8-11(13)12-9-7-10-17(14,15)16/h6,8H,2-5,7,9-10H2,1H3,(H,12,13)(H,14,15,16)/b8-6+.
What are the key properties of 3-[[(E)-oct-2-enoyl]amino]propane-1-sulfonic acid?
3-[[(E)-oct-2-enoyl]amino]propane-1-sulfonic acid has a molecular weight of 263.36 g/mol, XLogP of 1.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-oct-2-enoyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 101283798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).