3,3-bis(prop-2-enoylamino)pent-4-ene-2-sulfonic acid

C11H16N2O5S — CID 140562301

IUPAC3,3-bis(prop-2-enoylamino)pent-4-ene-2-sulfonic acid
SMILESC=CC(=O)NC(C=C)(NC(=O)C=C)C(C)S(=O)(=O)O
InChIInChI=1S/C11H16N2O5S/c1-5-9(14)12-11(7-3,13-10(15)6-2)8(4)19(16,17)18/h5-8H,1-3H2,4H3,(H,12,14)(H,13,15)(H,16,17,18)
InChIKeyTZILGKGVVUSKTK-UHFFFAOYSA-N
MW288.33 g/mol
LogP-0.25
Rot. Bonds7

About 3,3-bis(prop-2-enoylamino)pent-4-ene-2-sulfonic acid

3,3-bis(prop-2-enoylamino)pent-4-ene-2-sulfonic acid (PubChem CID 140562301) has the molecular formula C11H16N2O5S and a molecular weight of 288.33 g/mol. Its IUPAC name is 3,3-bis(prop-2-enoylamino)pent-4-ene-2-sulfonic acid.

Molecular Properties

Compound Name3,3-bis(prop-2-enoylamino)pent-4-ene-2-sulfonic acid
PubChem CID140562301
Molecular FormulaC11H16N2O5S
Molecular Weight288.33 g/mol
Exact Mass288.08
IUPAC Name3,3-bis(prop-2-enoylamino)pent-4-ene-2-sulfonic acid
SMILESC=CC(=O)NC(C=C)(NC(=O)C=C)C(C)S(=O)(=O)O
InChIInChI=1S/C11H16N2O5S/c1-5-9(14)12-11(7-3,13-10(15)6-2)8(4)19(16,17)18/h5-8H,1-3H2,4H3,(H,12,14)(H,13,15)(H,16,17,18)
InChIKeyTZILGKGVVUSKTK-UHFFFAOYSA-N
XLogP-0.25
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

1-hydroxy-2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 18784390
3-methyl-3-(prop-2-enoylamino)-2-sulfobutanoic acid
CID 122583527
1-(prop-2-enoylamino)ethanesulfonic acid
CID 18361641
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate
CID 141386572
alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 173293073
2,3,3-trimethyl-2-(prop-2-enoylamino)butane-1-sulfonic acid
CID 175545779
2,2-dimethyl-1,1-bis(prop-2-enoylamino)propane-1-sulfonic acid
CID 163211981
sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 175540739
potassium;sodium;hydride;bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid)
CID 175213008
azane;2,2-dimethyl-1-(prop-2-enoylamino)propane-1-sulfonic acid
CID 174724043
2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;hydrate
CID 141274766
azane;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid
CID 173264796

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(prop-2-enoylamino)pent-4-ene-2-sulfonic acid?
The IUPAC name of 3,3-bis(prop-2-enoylamino)pent-4-ene-2-sulfonic acid (CID 140562301) is 3,3-bis(prop-2-enoylamino)pent-4-ene-2-sulfonic acid.
What is the SMILES notation for 3,3-bis(prop-2-enoylamino)pent-4-ene-2-sulfonic acid?
The canonical SMILES for 3,3-bis(prop-2-enoylamino)pent-4-ene-2-sulfonic acid is C=CC(=O)NC(C=C)(NC(=O)C=C)C(C)S(=O)(=O)O.
What is the InChIKey of 3,3-bis(prop-2-enoylamino)pent-4-ene-2-sulfonic acid?
The InChIKey is TZILGKGVVUSKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-5-9(14)12-11(7-3,13-10(15)6-2)8(4)19(16,17)18/h5-8H,1-3H2,4H3,(H,12,14)(H,13,15)(H,16,17,18).
What are the key properties of 3,3-bis(prop-2-enoylamino)pent-4-ene-2-sulfonic acid?
3,3-bis(prop-2-enoylamino)pent-4-ene-2-sulfonic acid has a molecular weight of 288.33 g/mol, XLogP of -0.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(prop-2-enoylamino)pent-4-ene-2-sulfonic acid is sourced from PubChem (CID 140562301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).