2-(prop-2-enoylamino)butan-2-yl hydrogen sulfate

C7H13NO5S — CID 151282656

IUPAC2-(prop-2-enoylamino)butan-2-yl hydrogen sulfate
SMILESC=CC(=O)NC(C)(CC)OS(=O)(=O)O
InChIInChI=1S/C7H13NO5S/c1-4-6(9)8-7(3,5-2)13-14(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12)
InChIKeyNYSOWFGIZRQDLO-UHFFFAOYSA-N
MW223.25 g/mol
LogP0.23
Rot. Bonds5

About 2-(prop-2-enoylamino)butan-2-yl hydrogen sulfate

2-(prop-2-enoylamino)butan-2-yl hydrogen sulfate (PubChem CID 151282656) has the molecular formula C7H13NO5S and a molecular weight of 223.25 g/mol. Its IUPAC name is 2-(prop-2-enoylamino)butan-2-yl hydrogen sulfate.

Molecular Properties

Compound Name2-(prop-2-enoylamino)butan-2-yl hydrogen sulfate
PubChem CID151282656
Molecular FormulaC7H13NO5S
Molecular Weight223.25 g/mol
Exact Mass223.05
IUPAC Name2-(prop-2-enoylamino)butan-2-yl hydrogen sulfate
SMILESC=CC(=O)NC(C)(CC)OS(=O)(=O)O
InChIInChI=1S/C7H13NO5S/c1-4-6(9)8-7(3,5-2)13-14(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12)
InChIKeyNYSOWFGIZRQDLO-UHFFFAOYSA-N
XLogP0.23
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

azane;2-(prop-2-enoylamino)butane-2-sulfonic acid
CID 174864476
N-(2-hydroxybutan-2-yl)prop-2-enamide
CID 118588252
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
propyl 2-(prop-2-enoylamino)butane-2-sulfonate
CID 175545788
2-(prop-2-enoylamino)hexane-2-sulfonic acid
CID 88727238
2-methylprop-2-enamide;2-(prop-2-enoylamino)butane-2-sulfonic acid
CID 174519235
2,2-dimethyl-1,1-bis(prop-2-enoylamino)propane-1-sulfonic acid
CID 163211981
2,3,3-trimethyl-2-(prop-2-enoylamino)butane-1-sulfonic acid
CID 175545779
[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 154084381
1-hydroxy-2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 18784390
N-[4-(aminomethyl)-3-methylhexan-3-yl]prop-2-enamide
CID 88844465

Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enoylamino)butan-2-yl hydrogen sulfate?
The IUPAC name of 2-(prop-2-enoylamino)butan-2-yl hydrogen sulfate (CID 151282656) is 2-(prop-2-enoylamino)butan-2-yl hydrogen sulfate.
What is the SMILES notation for 2-(prop-2-enoylamino)butan-2-yl hydrogen sulfate?
The canonical SMILES for 2-(prop-2-enoylamino)butan-2-yl hydrogen sulfate is C=CC(=O)NC(C)(CC)OS(=O)(=O)O.
What is the InChIKey of 2-(prop-2-enoylamino)butan-2-yl hydrogen sulfate?
The InChIKey is NYSOWFGIZRQDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO5S/c1-4-6(9)8-7(3,5-2)13-14(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12).
What are the key properties of 2-(prop-2-enoylamino)butan-2-yl hydrogen sulfate?
2-(prop-2-enoylamino)butan-2-yl hydrogen sulfate has a molecular weight of 223.25 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enoylamino)butan-2-yl hydrogen sulfate is sourced from PubChem (CID 151282656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).