(prop-2-enoylamino) 3-methylbutane-1-sulfonate

C8H15NO4S — CID 174766203

IUPAC(prop-2-enoylamino) 3-methylbutane-1-sulfonate
SMILESC=CC(=O)NOS(=O)(=O)CCC(C)C
InChIInChI=1S/C8H15NO4S/c1-4-8(10)9-13-14(11,12)6-5-7(2)3/h4,7H,1,5-6H2,2-3H3,(H,9,10)
InChIKeyGJSBPNFGYOWOKQ-UHFFFAOYSA-N
MW221.28 g/mol
LogP0.60
Rot. Bonds6

About (prop-2-enoylamino) 3-methylbutane-1-sulfonate

(prop-2-enoylamino) 3-methylbutane-1-sulfonate (PubChem CID 174766203) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is (prop-2-enoylamino) 3-methylbutane-1-sulfonate.

Molecular Properties

Compound Name(prop-2-enoylamino) 3-methylbutane-1-sulfonate
PubChem CID174766203
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name(prop-2-enoylamino) 3-methylbutane-1-sulfonate
SMILESC=CC(=O)NOS(=O)(=O)CCC(C)C
InChIInChI=1S/C8H15NO4S/c1-4-8(10)9-13-14(11,12)6-5-7(2)3/h4,7H,1,5-6H2,2-3H3,(H,9,10)
InChIKeyGJSBPNFGYOWOKQ-UHFFFAOYSA-N
XLogP0.60
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(prop-2-enoylamino) 3-hydroxybutane-1-sulfonate
CID 141101701
CID 86745857
CID 86745857
sodium;hydride;(prop-2-enoylamino) 2-methylpropane-2-sulfonate
CID 173063051
N-[2-(methylsulfonylsulfamoyl)ethoxy]prop-2-enamide
CID 170197710
azane;2-methylpropyl N-prop-2-enoylsulfamate
CID 174864475
N-[(2S)-1-sulfamoylpropan-2-yl]prop-2-enamide
CID 167837204
2-methylpropyl hydrogen sulfate;prop-2-enamide
CID 175239758
ethane;N-(2-oxopropoxy)prop-2-enamide
CID 144683227
[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 154084381
2-methylpropane-1-sulfonyl chloride;prop-2-enamide
CID 88653210
ethyl 2-(3-methylbutylsulfonylamino)propanoate
CID 55259465
lithium 3-methylbutane-1-sulfonate
CID 122481809

Frequently Asked Questions

What is the IUPAC name of (prop-2-enoylamino) 3-methylbutane-1-sulfonate?
The IUPAC name of (prop-2-enoylamino) 3-methylbutane-1-sulfonate (CID 174766203) is (prop-2-enoylamino) 3-methylbutane-1-sulfonate.
What is the SMILES notation for (prop-2-enoylamino) 3-methylbutane-1-sulfonate?
The canonical SMILES for (prop-2-enoylamino) 3-methylbutane-1-sulfonate is C=CC(=O)NOS(=O)(=O)CCC(C)C.
What is the InChIKey of (prop-2-enoylamino) 3-methylbutane-1-sulfonate?
The InChIKey is GJSBPNFGYOWOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-4-8(10)9-13-14(11,12)6-5-7(2)3/h4,7H,1,5-6H2,2-3H3,(H,9,10).
What are the key properties of (prop-2-enoylamino) 3-methylbutane-1-sulfonate?
(prop-2-enoylamino) 3-methylbutane-1-sulfonate has a molecular weight of 221.28 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (prop-2-enoylamino) 3-methylbutane-1-sulfonate is sourced from PubChem (CID 174766203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).