2,3,3-trimethyl-2-(prop-2-enoylamino)butane-1-sulfonic acid

C10H19NO4S — CID 175545779

IUPAC2,3,3-trimethyl-2-(prop-2-enoylamino)butane-1-sulfonic acid
SMILESC=CC(=O)NC(C)(CS(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C10H19NO4S/c1-6-8(12)11-10(5,9(2,3)4)7-16(13,14)15/h6H,1,7H2,2-5H3,(H,11,12)(H,13,14,15)
InChIKeyRNFWJWUSHFWWLO-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.98
Rot. Bonds4

About 2,3,3-trimethyl-2-(prop-2-enoylamino)butane-1-sulfonic acid

2,3,3-trimethyl-2-(prop-2-enoylamino)butane-1-sulfonic acid (PubChem CID 175545779) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2,3,3-trimethyl-2-(prop-2-enoylamino)butane-1-sulfonic acid.

Molecular Properties

Compound Name2,3,3-trimethyl-2-(prop-2-enoylamino)butane-1-sulfonic acid
PubChem CID175545779
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2,3,3-trimethyl-2-(prop-2-enoylamino)butane-1-sulfonic acid
SMILESC=CC(=O)NC(C)(CS(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C10H19NO4S/c1-6-8(12)11-10(5,9(2,3)4)7-16(13,14)15/h6H,1,7H2,2-5H3,(H,11,12)(H,13,14,15)
InChIKeyRNFWJWUSHFWWLO-UHFFFAOYSA-N
XLogP0.98
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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
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
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;1-methylsulfonylethene
CID 157315544
2,2-dimethyl-1,1-bis(prop-2-enoylamino)propane-1-sulfonic acid
CID 163211981
butane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 87377360
2-methyl-2-(prop-2-enoylamino)hexane-1,6-disulfonic acid
CID 91155152
3-methylbut-2-enamide;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 131740959
2-hydroxy-2-methyl-3-(prop-2-enoylamino)propane-1-sulfonic acid
CID 174974804
deuterio 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 175771055
potassium;2,2-dimethyl-3-(prop-2-enoylamino)propane-1-sulfonic acid;hydride
CID 174745288

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethyl-2-(prop-2-enoylamino)butane-1-sulfonic acid?
The IUPAC name of 2,3,3-trimethyl-2-(prop-2-enoylamino)butane-1-sulfonic acid (CID 175545779) is 2,3,3-trimethyl-2-(prop-2-enoylamino)butane-1-sulfonic acid.
What is the SMILES notation for 2,3,3-trimethyl-2-(prop-2-enoylamino)butane-1-sulfonic acid?
The canonical SMILES for 2,3,3-trimethyl-2-(prop-2-enoylamino)butane-1-sulfonic acid is C=CC(=O)NC(C)(CS(=O)(=O)O)C(C)(C)C.
What is the InChIKey of 2,3,3-trimethyl-2-(prop-2-enoylamino)butane-1-sulfonic acid?
The InChIKey is RNFWJWUSHFWWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-6-8(12)11-10(5,9(2,3)4)7-16(13,14)15/h6H,1,7H2,2-5H3,(H,11,12)(H,13,14,15).
What are the key properties of 2,3,3-trimethyl-2-(prop-2-enoylamino)butane-1-sulfonic acid?
2,3,3-trimethyl-2-(prop-2-enoylamino)butane-1-sulfonic acid has a molecular weight of 249.33 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-2-(prop-2-enoylamino)butane-1-sulfonic acid is sourced from PubChem (CID 175545779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).