methane;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate

C10H22NO4S- — CID 158726603

IUPACmethane;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate
SMILESC.CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-]
InChIInChI=1S/C9H19NO4S.CH4/c1-5-7(2)8(11)10-9(3,4)6-15(12,13)14;/h7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14);1H4/p-1
InChIKeyIKOQWCYORWLIPM-UHFFFAOYSA-M
MW252.36 g/mol
LogP1.11
Rot. Bonds5

About methane;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate

methane;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate (PubChem CID 158726603) has the molecular formula C10H22NO4S- and a molecular weight of 252.36 g/mol. Its IUPAC name is methane;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate.

Molecular Properties

Compound Namemethane;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate
PubChem CID158726603
Molecular FormulaC10H22NO4S-
Molecular Weight252.36 g/mol
Exact Mass252.13
IUPAC Namemethane;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate
SMILESC.CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-]
InChIInChI=1S/C9H19NO4S.CH4/c1-5-7(2)8(11)10-9(3,4)6-15(12,13)14;/h7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14);1H4/p-1
InChIKeyIKOQWCYORWLIPM-UHFFFAOYSA-M
XLogP1.11
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methane;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate 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

sodium;ethyl 2-methylbutanoate;2-methylbutanoic acid;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate
CID 157195245
carbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 162072286
2-methyl-2-[[2-methyl-4-[[2-methyl-1-(4-methyl-2,5-dioxoimidazolidin-4-yl)propan-2-yl]carbamoyl]hexanoyl]amino]propane-1-sulfonate
CID 140587524
2-[[3-(2,3-dimethoxypropylsulfanyl)-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate
CID 59816977
sodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 175540751
2-methyl-N-(2-methyl-1-sulfanyloxypropan-2-yl)butanamide
CID 123819756
2-methyl-2-[[2-methyl-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]octanoyl]amino]propane-1-sulfonic acid
CID 102423776
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetramethylazanium
CID 15271536
magnesium bis(2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate)
CID 122612533
trisodium;tris(butan-2-ylbenzene);tris(butyl 2-methylbutanoate);N-(2-hydroxyethyl)-2-methylbutanamide;tris(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate)
CID 158707566
azanium 2-[[2-ethyl-4-(2-oxopyrrolidin-1-yl)pentanoyl]amino]-2-methylpropane-1-sulfonate
CID 169424865
2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octadecyl 2-methylbutanoate
CID 91255615

Frequently Asked Questions

What is the IUPAC name of methane;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate?
The IUPAC name of methane;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate (CID 158726603) is methane;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate.
What is the SMILES notation for methane;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate?
The canonical SMILES for methane;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate is C.CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].
What is the InChIKey of methane;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate?
The InChIKey is IKOQWCYORWLIPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19NO4S.CH4/c1-5-7(2)8(11)10-9(3,4)6-15(12,13)14;/h7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14);1H4/p-1.
What are the key properties of methane;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate?
methane;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate has a molecular weight of 252.36 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate is sourced from PubChem (CID 158726603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).