2-hydroxyethyl 2-methylbutanoate;2-(hydroxymethyl)-2-methylbutanamide;bis(2-methylbutanamide);bis(2-(2-methylsulfanylethylcarbamoylamino)ethyl 2-methylbutanoate);N-(3-triethoxysilylpropyl)butane-2-sulfonamide

C58H124N8O18S3Si — CID 157136435

IUPAC2-hydroxyethyl 2-methylbutanoate;2-(hydroxymethyl)-2-methylbutanamide;bis(2-methylbutanamide);bis(2-(2-methylsulfanylethylcarbamoylamino)ethyl 2-methylbutanoate);N-(3-triethoxysilylpropyl)butane-2-sulfonamide
SMILESCCC(C)(CO)C(N)=O.CCC(C)C(=O)OCCNC(=O)NCCSC.CCC(C)C(=O)OCCNC(=O)NCCSC.CCC(C)C(=O)OCCO.CCC(C)C(N)=O.CCC(C)C(N)=O.CCO[Si](CCCNS(=O)(=O)C(C)CC)(OCC)OCC
InChIInChI=1S/C13H31NO5SSi.2C11H22N2O3S.C7H14O3.C6H13NO2.2C5H11NO/c1-6-13(5)20(15,16)14-11-10-12-21(17-7-2,18-8-3)19-9-4;2*1-4-9(2)10(14)16-7-5-12-11(15)13-6-8-17-3;1-3-6(2)7(9)10-5-4-8;1-3-6(2,4-8)5(7)9;2*1-3-4(2)5(6)7/h13-14H,6-12H2,1-5H3;2*9H,4-8H2,1-3H3,(H2,12,13,15);6,8H,3-5H2,1-2H3;8H,3-4H2,1-2H3,(H2,7,9);2*4H,3H2,1-2H3,(H2,6,7)
InChIKeyAJRGFHUKRPPZKT-UHFFFAOYSA-N
MW1345.95 g/mol
LogP6.10
Rot. Bonds40

About 2-hydroxyethyl 2-methylbutanoate;2-(hydroxymethyl)-2-methylbutanamide;bis(2-methylbutanamide);bis(2-(2-methylsulfanylethylcarbamoylamino)ethyl 2-methylbutanoate);N-(3-triethoxysilylpropyl)butane-2-sulfonamide

2-hydroxyethyl 2-methylbutanoate;2-(hydroxymethyl)-2-methylbutanamide;bis(2-methylbutanamide);bis(2-(2-methylsulfanylethylcarbamoylamino)ethyl 2-methylbutanoate);N-(3-triethoxysilylpropyl)butane-2-sulfonamide (PubChem CID 157136435) has the molecular formula C58H124N8O18S3Si and a molecular weight of 1345.95 g/mol. Its IUPAC name is 2-hydroxyethyl 2-methylbutanoate;2-(hydroxymethyl)-2-methylbutanamide;bis(2-methylbutanamide);bis(2-(2-methylsulfanylethylcarbamoylamino)ethyl 2-methylbutanoate);N-(3-triethoxysilylpropyl)butane-2-sulfonamide.

Molecular Properties

Compound Name2-hydroxyethyl 2-methylbutanoate;2-(hydroxymethyl)-2-methylbutanamide;bis(2-methylbutanamide);bis(2-(2-methylsulfanylethylcarbamoylamino)ethyl 2-methylbutanoate);N-(3-triethoxysilylpropyl)butane-2-sulfonamide
PubChem CID157136435
Molecular FormulaC58H124N8O18S3Si
Molecular Weight1345.95 g/mol
Exact Mass1344.80
IUPAC Name2-hydroxyethyl 2-methylbutanoate;2-(hydroxymethyl)-2-methylbutanamide;bis(2-methylbutanamide);bis(2-(2-methylsulfanylethylcarbamoylamino)ethyl 2-methylbutanoate);N-(3-triethoxysilylpropyl)butane-2-sulfonamide
SMILESCCC(C)(CO)C(N)=O.CCC(C)C(=O)OCCNC(=O)NCCSC.CCC(C)C(=O)OCCNC(=O)NCCSC.CCC(C)C(=O)OCCO.CCC(C)C(N)=O.CCC(C)C(N)=O.CCO[Si](CCCNS(=O)(=O)C(C)CC)(OCC)OCC
InChIInChI=1S/C13H31NO5SSi.2C11H22N2O3S.C7H14O3.C6H13NO2.2C5H11NO/c1-6-13(5)20(15,16)14-11-10-12-21(17-7-2,18-8-3)19-9-4;2*1-4-9(2)10(14)16-7-5-12-11(15)13-6-8-17-3;1-3-6(2)7(9)10-5-4-8;1-3-6(2,4-8)5(7)9;2*1-3-4(2)5(6)7/h13-14H,6-12H2,1-5H3;2*9H,4-8H2,1-3H3,(H2,12,13,15);6,8H,3-5H2,1-2H3;8H,3-4H2,1-2H3,(H2,7,9);2*4H,3H2,1-2H3,(H2,6,7)
InChIKeyAJRGFHUKRPPZKT-UHFFFAOYSA-N
XLogP6.10
TPSA404.75 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds40
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001345.95
LogP ≤ 56.10
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-hydroxyethyl 2-methylbutanoate;2-(hydroxymethyl)-2-methylbutanamide;bis(2-methylbutanamide);bis(2-(2-methylsulfanylethylcarbamoylamino)ethyl 2-methylbutanoate);N-(3-triethoxysilylpropyl)butane-2-sulfonamide with MolForge

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Related Compounds

N-butan-2-ylacetamide;2,2-dimethylbutanamide;bis(2-hydroxyethyl 2-methylbutanoate);2-(hydroxymethyl)-2-methylbutanamide;2-methylbutanamide;tris(N-(3-triethoxysilylpropyl)butane-2-sulfonamide);2-(3-triethoxysilylpropylcarbamoylamino)ethyl 2-methylbutanoate;N-(3-trimethoxysilylpropyl)butane-2-sulfonamide;2-(3-trimethoxysilylpropylcarbamoylamino)ethyl 2-methylbutanoate
CID 161291432
potassium;bis(2-hydroxyethyl 2-methylbutanoate);2-(hydroxymethyl)-2-methylbutanamide;bis(2-methylbutanamide);3-(2-methylbutanoyloxy)propane-1-sulfonate;bis(N-(3-triethoxysilylpropyl)butane-2-sulfonamide);2-(3-triethoxysilylpropylcarbamoylamino)ethyl 2,2-dimethylbutanoate;2-(3-triethoxysilylpropylcarbamoylamino)ethyl 2-methylbutanoate;N-(3-trimethoxysilylpropyl)butane-2-sulfonamide;2-(3-trimethoxysilylpropylcarbamoylamino)ethyl 2-methylbutanoate
CID 160787696
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
potassium;sodium;N-butan-2-ylacetamide;tetrakis(butan-2-yl(trimethoxy)silane);2,2-dimethylbutanamide;N-(2-hydroxyethyl)-2-methylbutanamide;2-(hydroxymethyl)-2-methylbutanamide;2-methylbutanamide;tetrakis(2-(2-methylbutanoylamino)ethyl N-(3-triethoxysilylpropyl)carbamate);2-(2-methylbutanoyloxy)ethylphosphonic acid;3-(2-methylbutanoyloxy)propane-1-sulfonate;2-methyl-2-(2-methylbutanoyloxy)propane-1-sulfonate
CID 160565403
2-[2-[3-[bis(2-hydroxyethyl)amino]-2-methyl-3-oxopropyl]sulfanylethylcarbamoylamino]ethyl 2-methylbutanoate
CID 59861011
2-[2-[3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]sulfanylethylcarbamoylamino]ethyl 2-methylbutanoate
CID 59718267
2-[2-methyl-3-[2-[1-(3-triethoxysilylpropylamino)ethenylamino]ethylsulfanyl]propanoyl]oxyethanesulfonate
CID 58903437
potassium 2-[2-methyl-3-[2-[1-(3-triethoxysilylpropylamino)ethenylamino]ethylsulfanyl]propanoyl]oxyethanesulfonate
CID 157454989
4-[2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoyl]oxybutyl 2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoate
CID 59305878
1-(3-triethoxysilylpropyl)-3-[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]urea
CID 87657796
2-hydroxyethyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-triethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate
CID 91077038
bis(butan-2-yl(trimethoxy)silane);(2-hydroxy-5,5-dimethylheptyl) 3-[3-(dimethylamino)-2-methyl-3-oxopropyl]sulfanylpropanoate;(2-hydroxy-5,5-dimethylheptyl) 3-[2-methyl-3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate;(2-hydroxy-5-methylheptyl) 3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropanoate;(2-hydroxy-5-methylheptyl) 3-[3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]sulfanylpropanoate;(2-hydroxy-5-methylheptyl) 3-[3-[bis(2-hydroxyethyl)amino]-2-methyl-3-oxopropyl]sulfanylpropanoate;2-(2-methylbutanoylamino)ethyl N-(3-triethoxysilylpropyl)carbamate;2-methyl-3-[2-(4-methylhexylcarbamoylamino)ethylsulfanyl]propanamide;tris(2-methyl-N-(3-triethoxysilylpropyl)butanamide)
CID 161034594

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-methylbutanoate;2-(hydroxymethyl)-2-methylbutanamide;bis(2-methylbutanamide);bis(2-(2-methylsulfanylethylcarbamoylamino)ethyl 2-methylbutanoate);N-(3-triethoxysilylpropyl)butane-2-sulfonamide?
The IUPAC name of 2-hydroxyethyl 2-methylbutanoate;2-(hydroxymethyl)-2-methylbutanamide;bis(2-methylbutanamide);bis(2-(2-methylsulfanylethylcarbamoylamino)ethyl 2-methylbutanoate);N-(3-triethoxysilylpropyl)butane-2-sulfonamide (CID 157136435) is 2-hydroxyethyl 2-methylbutanoate;2-(hydroxymethyl)-2-methylbutanamide;bis(2-methylbutanamide);bis(2-(2-methylsulfanylethylcarbamoylamino)ethyl 2-methylbutanoate);N-(3-triethoxysilylpropyl)butane-2-sulfonamide.
What is the SMILES notation for 2-hydroxyethyl 2-methylbutanoate;2-(hydroxymethyl)-2-methylbutanamide;bis(2-methylbutanamide);bis(2-(2-methylsulfanylethylcarbamoylamino)ethyl 2-methylbutanoate);N-(3-triethoxysilylpropyl)butane-2-sulfonamide?
The canonical SMILES for 2-hydroxyethyl 2-methylbutanoate;2-(hydroxymethyl)-2-methylbutanamide;bis(2-methylbutanamide);bis(2-(2-methylsulfanylethylcarbamoylamino)ethyl 2-methylbutanoate);N-(3-triethoxysilylpropyl)butane-2-sulfonamide is CCC(C)(CO)C(N)=O.CCC(C)C(=O)OCCNC(=O)NCCSC.CCC(C)C(=O)OCCNC(=O)NCCSC.CCC(C)C(=O)OCCO.CCC(C)C(N)=O.CCC(C)C(N)=O.CCO[Si](CCCNS(=O)(=O)C(C)CC)(OCC)OCC.
What is the InChIKey of 2-hydroxyethyl 2-methylbutanoate;2-(hydroxymethyl)-2-methylbutanamide;bis(2-methylbutanamide);bis(2-(2-methylsulfanylethylcarbamoylamino)ethyl 2-methylbutanoate);N-(3-triethoxysilylpropyl)butane-2-sulfonamide?
The InChIKey is AJRGFHUKRPPZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H31NO5SSi.2C11H22N2O3S.C7H14O3.C6H13NO2.2C5H11NO/c1-6-13(5)20(15,16)14-11-10-12-21(17-7-2,18-8-3)19-9-4;2*1-4-9(2)10(14)16-7-5-12-11(15)13-6-8-17-3;1-3-6(2)7(9)10-5-4-8;1-3-6(2,4-8)5(7)9;2*1-3-4(2)5(6)7/h13-14H,6-12H2,1-5H3;2*9H,4-8H2,1-3H3,(H2,12,13,15);6,8H,3-5H2,1-2H3;8H,3-4H2,1-2H3,(H2,7,9);2*4H,3H2,1-2H3,(H2,6,7).
What are the key properties of 2-hydroxyethyl 2-methylbutanoate;2-(hydroxymethyl)-2-methylbutanamide;bis(2-methylbutanamide);bis(2-(2-methylsulfanylethylcarbamoylamino)ethyl 2-methylbutanoate);N-(3-triethoxysilylpropyl)butane-2-sulfonamide?
2-hydroxyethyl 2-methylbutanoate;2-(hydroxymethyl)-2-methylbutanamide;bis(2-methylbutanamide);bis(2-(2-methylsulfanylethylcarbamoylamino)ethyl 2-methylbutanoate);N-(3-triethoxysilylpropyl)butane-2-sulfonamide has a molecular weight of 1345.95 g/mol, XLogP of 6.10, 40 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-methylbutanoate;2-(hydroxymethyl)-2-methylbutanamide;bis(2-methylbutanamide);bis(2-(2-methylsulfanylethylcarbamoylamino)ethyl 2-methylbutanoate);N-(3-triethoxysilylpropyl)butane-2-sulfonamide is sourced from PubChem (CID 157136435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).