2-[[3-(2,3-dimethoxypropylsulfanyl)-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate

C13H26NO6S2- — CID 59816977

IUPAC2-[[3-(2,3-dimethoxypropylsulfanyl)-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate
SMILESCOCC(CSCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-])OC
InChIInChI=1S/C13H27NO6S2/c1-10(7-21-8-11(20-5)6-19-4)12(15)14-13(2,3)9-22(16,17)18/h10-11H,6-9H2,1-5H3,(H,14,15)(H,16,17,18)/p-1
InChIKeyOLMVBNZKFNKJIL-UHFFFAOYSA-M
MW356.49 g/mol
LogP0.46
Rot. Bonds11

About 2-[[3-(2,3-dimethoxypropylsulfanyl)-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate

2-[[3-(2,3-dimethoxypropylsulfanyl)-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate (PubChem CID 59816977) has the molecular formula C13H26NO6S2- and a molecular weight of 356.49 g/mol. Its IUPAC name is 2-[[3-(2,3-dimethoxypropylsulfanyl)-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate.

Molecular Properties

Compound Name2-[[3-(2,3-dimethoxypropylsulfanyl)-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate
PubChem CID59816977
Molecular FormulaC13H26NO6S2-
Molecular Weight356.49 g/mol
Exact Mass356.12
IUPAC Name2-[[3-(2,3-dimethoxypropylsulfanyl)-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate
SMILESCOCC(CSCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-])OC
InChIInChI=1S/C13H27NO6S2/c1-10(7-21-8-11(20-5)6-19-4)12(15)14-13(2,3)9-22(16,17)18/h10-11H,6-9H2,1-5H3,(H,14,15)(H,16,17,18)/p-1
InChIKeyOLMVBNZKFNKJIL-UHFFFAOYSA-M
XLogP0.46
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methane;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate
CID 158726603
sodium;ethyl 2-methylbutanoate;2-methylbutanoic acid;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate
CID 157195245
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-[[4-(2-hydroxyethoxycarbonyl)-2,4-dimethylhexanoyl]amino]-2-methylpropane-1-sulfonic acid
CID 90223739
magnesium bis(2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate)
CID 122612533
carbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 162072286
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
sodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 175540751
2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid
CID 89434926
2-methyl-2-[[2-methyl-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]octanoyl]amino]propane-1-sulfonic acid
CID 102423776
N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethoxyacetamide
CID 10375287
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetramethylazanium
CID 15271536

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,3-dimethoxypropylsulfanyl)-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate?
The IUPAC name of 2-[[3-(2,3-dimethoxypropylsulfanyl)-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate (CID 59816977) is 2-[[3-(2,3-dimethoxypropylsulfanyl)-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate.
What is the SMILES notation for 2-[[3-(2,3-dimethoxypropylsulfanyl)-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate?
The canonical SMILES for 2-[[3-(2,3-dimethoxypropylsulfanyl)-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate is COCC(CSCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-])OC.
What is the InChIKey of 2-[[3-(2,3-dimethoxypropylsulfanyl)-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate?
The InChIKey is OLMVBNZKFNKJIL-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H27NO6S2/c1-10(7-21-8-11(20-5)6-19-4)12(15)14-13(2,3)9-22(16,17)18/h10-11H,6-9H2,1-5H3,(H,14,15)(H,16,17,18)/p-1.
What are the key properties of 2-[[3-(2,3-dimethoxypropylsulfanyl)-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate?
2-[[3-(2,3-dimethoxypropylsulfanyl)-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate has a molecular weight of 356.49 g/mol, XLogP of 0.46, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,3-dimethoxypropylsulfanyl)-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate is sourced from PubChem (CID 59816977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).