2-methyl-1-(2-methylprop-2-enylamino)propane-1-sulfonic acid

C8H17NO3S — CID 87522601

IUPAC2-methyl-1-(2-methylprop-2-enylamino)propane-1-sulfonic acid
SMILESC=C(C)CNC(C(C)C)S(=O)(=O)O
InChIInChI=1S/C8H17NO3S/c1-6(2)5-9-8(7(3)4)13(10,11)12/h7-9H,1,5H2,2-4H3,(H,10,11,12)
InChIKeyZITDKLUIGVVEOP-UHFFFAOYSA-N
MW207.29 g/mol
LogP1.02
Rot. Bonds5

About 2-methyl-1-(2-methylprop-2-enylamino)propane-1-sulfonic acid

2-methyl-1-(2-methylprop-2-enylamino)propane-1-sulfonic acid (PubChem CID 87522601) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 2-methyl-1-(2-methylprop-2-enylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-methyl-1-(2-methylprop-2-enylamino)propane-1-sulfonic acid
PubChem CID87522601
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name2-methyl-1-(2-methylprop-2-enylamino)propane-1-sulfonic acid
SMILESC=C(C)CNC(C(C)C)S(=O)(=O)O
InChIInChI=1S/C8H17NO3S/c1-6(2)5-9-8(7(3)4)13(10,11)12/h7-9H,1,5H2,2-4H3,(H,10,11,12)
InChIKeyZITDKLUIGVVEOP-UHFFFAOYSA-N
XLogP1.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-1-(2-methylprop-2-enylamino)propane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Methyl-2-(2-methylprop-2-enylamino)propane-1-sulfonic acid
CID 20255913
2-(2-Methylprop-2-enylamino)ethanesulfonic acid
CID 20556507
2-Methyl-2-(2-methylprop-2-enylamino)butane-1-sulfonic acid
CID 22483752
Dimethyl-[3-(2-methylprop-2-enylamino)propyl]-(3-sulfopropyl)azanium hydroxide
CID 87074084
Dimethyl-[3-(2-methylprop-2-enylamino)propyl]-(3-sulfopropyl)azanium
CID 87074085
3-[Dimethyl-[3-(2-methylprop-2-enylamino)propyl]azaniumyl]propane-1-sulfonate
CID 87074508
1-(Prop-2-enylamino)propane-1-sulfonic acid
CID 87201625
3-(3-Methylbut-2-enylamino)propane-1-sulfonic acid
CID 88355199
2-(2-Methylprop-2-enylamino)propane-1-sulfinic acid
CID 117790282
1-(2-Methylprop-2-enylamino)butane-2-sulfonic acid
CID 135285096
2-Methyl-3-(prop-2-enylamino)propane-1-sulfonic acid
CID 135339310
3-(2-Methylprop-2-enylamino)propane-1-sulfonic acid
CID 138677224

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylprop-2-enylamino)propane-1-sulfonic acid?
The IUPAC name of 2-methyl-1-(2-methylprop-2-enylamino)propane-1-sulfonic acid (CID 87522601) is 2-methyl-1-(2-methylprop-2-enylamino)propane-1-sulfonic acid.
What is the SMILES notation for 2-methyl-1-(2-methylprop-2-enylamino)propane-1-sulfonic acid?
The canonical SMILES for 2-methyl-1-(2-methylprop-2-enylamino)propane-1-sulfonic acid is C=C(C)CNC(C(C)C)S(=O)(=O)O.
What is the InChIKey of 2-methyl-1-(2-methylprop-2-enylamino)propane-1-sulfonic acid?
The InChIKey is ZITDKLUIGVVEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-6(2)5-9-8(7(3)4)13(10,11)12/h7-9H,1,5H2,2-4H3,(H,10,11,12).
What are the key properties of 2-methyl-1-(2-methylprop-2-enylamino)propane-1-sulfonic acid?
2-methyl-1-(2-methylprop-2-enylamino)propane-1-sulfonic acid has a molecular weight of 207.29 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylprop-2-enylamino)propane-1-sulfonic acid is sourced from PubChem (CID 87522601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).