3,4-dimethyloxolane-2,5-dione;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-methyl-N-(3-triethoxysilylpropyl)butanamide

C29H58N2O11SSi — CID 160910529

IUPAC3,4-dimethyloxolane-2,5-dione;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-methyl-N-(3-triethoxysilylpropyl)butanamide
SMILESCC1C(=O)OC(=O)C1C.CCC(C)C(=O)NC(C)(C)CS(=O)(=O)O.CCO[Si](CCCNC(=O)C(C)CC)(OCC)OCC
InChIInChI=1S/C14H31NO4Si.C9H19NO4S.C6H8O3/c1-6-13(5)14(16)15-11-10-12-20(17-7-2,18-8-3)19-9-4;1-5-7(2)8(11)10-9(3,4)6-15(12,13)14;1-3-4(2)6(8)9-5(3)7/h13H,6-12H2,1-5H3,(H,15,16);7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14);3-4H,1-2H3
InChIKeySQSFGISVARWCNE-UHFFFAOYSA-N
MW670.94 g/mol
LogP3.74
Rot. Bonds17

About 3,4-dimethyloxolane-2,5-dione;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-methyl-N-(3-triethoxysilylpropyl)butanamide

3,4-dimethyloxolane-2,5-dione;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-methyl-N-(3-triethoxysilylpropyl)butanamide (PubChem CID 160910529) has the molecular formula C29H58N2O11SSi and a molecular weight of 670.94 g/mol. Its IUPAC name is 3,4-dimethyloxolane-2,5-dione;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-methyl-N-(3-triethoxysilylpropyl)butanamide.

Molecular Properties

Compound Name3,4-dimethyloxolane-2,5-dione;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-methyl-N-(3-triethoxysilylpropyl)butanamide
PubChem CID160910529
Molecular FormulaC29H58N2O11SSi
Molecular Weight670.94 g/mol
Exact Mass670.35
IUPAC Name3,4-dimethyloxolane-2,5-dione;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-methyl-N-(3-triethoxysilylpropyl)butanamide
SMILESCC1C(=O)OC(=O)C1C.CCC(C)C(=O)NC(C)(C)CS(=O)(=O)O.CCO[Si](CCCNC(=O)C(C)CC)(OCC)OCC
InChIInChI=1S/C14H31NO4Si.C9H19NO4S.C6H8O3/c1-6-13(5)14(16)15-11-10-12-20(17-7-2,18-8-3)19-9-4;1-5-7(2)8(11)10-9(3,4)6-15(12,13)14;1-3-4(2)6(8)9-5(3)7/h13H,6-12H2,1-5H3,(H,15,16);7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14);3-4H,1-2H3
InChIKeySQSFGISVARWCNE-UHFFFAOYSA-N
XLogP3.74
TPSA183.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.94
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3,4-dimethyloxolane-2,5-dione;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-methyl-N-(3-triethoxysilylpropyl)butanamide 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-N-(3-tripropoxysilylpropyl)butanamide
CID 58520012
2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octadecyl 2-methylbutanoate
CID 91255615
2-methyl-2-[[2-methyl-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]octanoyl]amino]propane-1-sulfonic acid
CID 102423776
methane;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate
CID 158726603
1-(3-triethoxysilylpropyl)-3-[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]urea
CID 87657796
2-methyl-N-(2-methyl-1-sulfanyloxypropan-2-yl)butanamide
CID 123819756
2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-phosphonooxyethyl 2-methylbutanoate
CID 159324513
propan-2-yl N-(3-triethoxysilylpropyl)carbamate
CID 87069299
2-hydroxyethyl 2-methylbutanoate;2-methylbutanamide;2-methyl-N-(3-triethoxysilylpropyl)butanamide;2-methyl-N-(3-triethoxysilylpropyl)butane-2-sulfonamide;N-(3-trimethoxysilylpropyl)butane-2-sulfonamide
CID 158669984
1-(3-triethoxysilylpropyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]-1,3,5-triazinan-1-yl]hexyl]urea
CID 100991329
1-octyl-3-(3-triethoxysilylpropyl)urea
CID 102048521
2,3-bis[2-oxo-2-(3-triethoxysilylpropylamino)ethyl]butanedioic acid
CID 174032180

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyloxolane-2,5-dione;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-methyl-N-(3-triethoxysilylpropyl)butanamide?
The IUPAC name of 3,4-dimethyloxolane-2,5-dione;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-methyl-N-(3-triethoxysilylpropyl)butanamide (CID 160910529) is 3,4-dimethyloxolane-2,5-dione;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-methyl-N-(3-triethoxysilylpropyl)butanamide.
What is the SMILES notation for 3,4-dimethyloxolane-2,5-dione;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-methyl-N-(3-triethoxysilylpropyl)butanamide?
The canonical SMILES for 3,4-dimethyloxolane-2,5-dione;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-methyl-N-(3-triethoxysilylpropyl)butanamide is CC1C(=O)OC(=O)C1C.CCC(C)C(=O)NC(C)(C)CS(=O)(=O)O.CCO[Si](CCCNC(=O)C(C)CC)(OCC)OCC.
What is the InChIKey of 3,4-dimethyloxolane-2,5-dione;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-methyl-N-(3-triethoxysilylpropyl)butanamide?
The InChIKey is SQSFGISVARWCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO4Si.C9H19NO4S.C6H8O3/c1-6-13(5)14(16)15-11-10-12-20(17-7-2,18-8-3)19-9-4;1-5-7(2)8(11)10-9(3,4)6-15(12,13)14;1-3-4(2)6(8)9-5(3)7/h13H,6-12H2,1-5H3,(H,15,16);7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14);3-4H,1-2H3.
What are the key properties of 3,4-dimethyloxolane-2,5-dione;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-methyl-N-(3-triethoxysilylpropyl)butanamide?
3,4-dimethyloxolane-2,5-dione;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-methyl-N-(3-triethoxysilylpropyl)butanamide has a molecular weight of 670.94 g/mol, XLogP of 3.74, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyloxolane-2,5-dione;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-methyl-N-(3-triethoxysilylpropyl)butanamide is sourced from PubChem (CID 160910529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).