acetamido 2,2-dimethylbutanoate;acetamido 2-methylbutanoate;acetamidomethyl 2,2-dimethylbutanoate;acetamidomethyl 2-methylbutanoate;butan-2-yl 2-acetamidoacetate;butan-2-yl N-acetylcarbamate;N-butan-2-yloxyacetamide;N-(butan-2-yloxymethyl)acetamide;2-(butan-2-yloxymethyl)-3-hydroxy-N-methylpropanamide;2-(hydroxymethyl)-N-methyl-3-(2-methylbutan-2-yloxy)propanamide;2-methylbutan-2-yl 2-acetamidoacetate;2-methylbutan-2-yl N-acetylcarbamate;2-methylbutan-2-yl 3-(hydroxymethyl)-4-(methylamino)-4-oxobutanoate;N-(2-methylbutan-2-yloxy)acetamide;N-(2-methylbutan-2-yloxymethyl)acetamide

C122H241N15O42 — CID 162221659

IUPACacetamido 2,2-dimethylbutanoate;acetamido 2-methylbutanoate;acetamidomethyl 2,2-dimethylbutanoate;acetamidomethyl 2-methylbutanoate;butan-2-yl 2-acetamidoacetate;butan-2-yl N-acetylcarbamate;N-butan-2-yloxyacetamide;N-(butan-2-yloxymethyl)acetamide;2-(butan-2-yloxymethyl)-3-hydroxy-N-methylpropanamide;2-(hydroxymethyl)-N-methyl-3-(2-methylbutan-2-yloxy)propanamide;2-methylbutan-2-yl 2-acetamidoacetate;2-methylbutan-2-yl N-acetylcarbamate;2-methylbutan-2-yl 3-(hydroxymethyl)-4-(methylamino)-4-oxobutanoate;N-(2-methylbutan-2-yloxy)acetamide;N-(2-methylbutan-2-yloxymethyl)acetamide
SMILESCCC(C)(C)C(=O)OCNC(C)=O.CCC(C)(C)C(=O)ONC(C)=O.CCC(C)(C)OC(=O)CC(CO)C(=O)NC.CCC(C)(C)OC(=O)CNC(C)=O.CCC(C)(C)OC(=O)NC(C)=O.CCC(C)(C)OCC(CO)C(=O)NC.CCC(C)(C)OCNC(C)=O.CCC(C)(C)ONC(C)=O.CCC(C)C(=O)OCNC(C)=O.CCC(C)C(=O)ONC(C)=O.CCC(C)OC(=O)CNC(C)=O.CCC(C)OC(=O)NC(C)=O.CCC(C)OCC(CO)C(=O)NC.CCC(C)OCNC(C)=O.CCC(C)ONC(C)=O
InChIInChI=1S/C11H21NO4.C10H21NO3.2C9H17NO3.C9H19NO3.4C8H15NO3.C8H17NO2.2C7H13NO3.2C7H15NO2.C6H13NO2/c1-5-11(2,3)16-9(14)6-8(7-13)10(15)12-4;1-5-10(2,3)14-7-8(6-12)9(13)11-4;1-5-9(3,4)8(12)13-6-10-7(2)11;1-5-9(3,4)13-8(12)6-10-7(2)11;1-4-7(2)13-6-8(5-11)9(12)10-3;1-5-8(3,4)12-7(11)9-6(2)10;1-5-8(3,4)7(11)12-9-6(2)10;1-4-6(2)8(11)12-5-9-7(3)10;1-4-6(2)12-8(11)5-9-7(3)10;1-5-8(3,4)11-6-9-7(2)10;1-4-5(2)11-7(10)8-6(3)9;1-4-5(2)7(10)11-8-6(3)9;1-5-7(3,4)10-8-6(2)9;1-4-6(2)10-5-8-7(3)9;1-4-5(2)9-7-6(3)8/h8,13H,5-7H2,1-4H3,(H,12,15);8,12H,5-7H2,1-4H3,(H,11,13);2*5-6H2,1-4H3,(H,10,11);7-8,11H,4-6H2,1-3H3,(H,10,12);5H2,1-4H3,(H,9,10,11);5H2,1-4H3,(H,9,10);2*6H,4-5H2,1-3H3,(H,9,10);5-6H2,1-4H3,(H,9,10);5H,4H2,1-3H3,(H,8,9,10);5H,4H2,1-3H3,(H,8,9);5H2,1-4H3,(H,8,9);6H,4-5H2,1-3H3,(H,8,9);5H,4H2,1-3H3,(H,7,8)
InChIKeyZUEZYLCCJBBUTG-UHFFFAOYSA-N
MW2590.33 g/mol
LogP12.64
Rot. Bonds56

About acetamido 2,2-dimethylbutanoate;acetamido 2-methylbutanoate;acetamidomethyl 2,2-dimethylbutanoate;acetamidomethyl 2-methylbutanoate;butan-2-yl 2-acetamidoacetate;butan-2-yl N-acetylcarbamate;N-butan-2-yloxyacetamide;N-(butan-2-yloxymethyl)acetamide;2-(butan-2-yloxymethyl)-3-hydroxy-N-methylpropanamide;2-(hydroxymethyl)-N-methyl-3-(2-methylbutan-2-yloxy)propanamide;2-methylbutan-2-yl 2-acetamidoacetate;2-methylbutan-2-yl N-acetylcarbamate;2-methylbutan-2-yl 3-(hydroxymethyl)-4-(methylamino)-4-oxobutanoate;N-(2-methylbutan-2-yloxy)acetamide;N-(2-methylbutan-2-yloxymethyl)acetamide

acetamido 2,2-dimethylbutanoate;acetamido 2-methylbutanoate;acetamidomethyl 2,2-dimethylbutanoate;acetamidomethyl 2-methylbutanoate;butan-2-yl 2-acetamidoacetate;butan-2-yl N-acetylcarbamate;N-butan-2-yloxyacetamide;N-(butan-2-yloxymethyl)acetamide;2-(butan-2-yloxymethyl)-3-hydroxy-N-methylpropanamide;2-(hydroxymethyl)-N-methyl-3-(2-methylbutan-2-yloxy)propanamide;2-methylbutan-2-yl 2-acetamidoacetate;2-methylbutan-2-yl N-acetylcarbamate;2-methylbutan-2-yl 3-(hydroxymethyl)-4-(methylamino)-4-oxobutanoate;N-(2-methylbutan-2-yloxy)acetamide;N-(2-methylbutan-2-yloxymethyl)acetamide (PubChem CID 162221659) has the molecular formula C122H241N15O42 and a molecular weight of 2590.33 g/mol. Its IUPAC name is acetamido 2,2-dimethylbutanoate;acetamido 2-methylbutanoate;acetamidomethyl 2,2-dimethylbutanoate;acetamidomethyl 2-methylbutanoate;butan-2-yl 2-acetamidoacetate;butan-2-yl N-acetylcarbamate;N-butan-2-yloxyacetamide;N-(butan-2-yloxymethyl)acetamide;2-(butan-2-yloxymethyl)-3-hydroxy-N-methylpropanamide;2-(hydroxymethyl)-N-methyl-3-(2-methylbutan-2-yloxy)propanamide;2-methylbutan-2-yl 2-acetamidoacetate;2-methylbutan-2-yl N-acetylcarbamate;2-methylbutan-2-yl 3-(hydroxymethyl)-4-(methylamino)-4-oxobutanoate;N-(2-methylbutan-2-yloxy)acetamide;N-(2-methylbutan-2-yloxymethyl)acetamide.

Molecular Properties

Compound Nameacetamido 2,2-dimethylbutanoate;acetamido 2-methylbutanoate;acetamidomethyl 2,2-dimethylbutanoate;acetamidomethyl 2-methylbutanoate;butan-2-yl 2-acetamidoacetate;butan-2-yl N-acetylcarbamate;N-butan-2-yloxyacetamide;N-(butan-2-yloxymethyl)acetamide;2-(butan-2-yloxymethyl)-3-hydroxy-N-methylpropanamide;2-(hydroxymethyl)-N-methyl-3-(2-methylbutan-2-yloxy)propanamide;2-methylbutan-2-yl 2-acetamidoacetate;2-methylbutan-2-yl N-acetylcarbamate;2-methylbutan-2-yl 3-(hydroxymethyl)-4-(methylamino)-4-oxobutanoate;N-(2-methylbutan-2-yloxy)acetamide;N-(2-methylbutan-2-yloxymethyl)acetamide
PubChem CID162221659
Molecular FormulaC122H241N15O42
Molecular Weight2590.33 g/mol
Exact Mass2588.72
IUPAC Nameacetamido 2,2-dimethylbutanoate;acetamido 2-methylbutanoate;acetamidomethyl 2,2-dimethylbutanoate;acetamidomethyl 2-methylbutanoate;butan-2-yl 2-acetamidoacetate;butan-2-yl N-acetylcarbamate;N-butan-2-yloxyacetamide;N-(butan-2-yloxymethyl)acetamide;2-(butan-2-yloxymethyl)-3-hydroxy-N-methylpropanamide;2-(hydroxymethyl)-N-methyl-3-(2-methylbutan-2-yloxy)propanamide;2-methylbutan-2-yl 2-acetamidoacetate;2-methylbutan-2-yl N-acetylcarbamate;2-methylbutan-2-yl 3-(hydroxymethyl)-4-(methylamino)-4-oxobutanoate;N-(2-methylbutan-2-yloxy)acetamide;N-(2-methylbutan-2-yloxymethyl)acetamide
SMILESCCC(C)(C)C(=O)OCNC(C)=O.CCC(C)(C)C(=O)ONC(C)=O.CCC(C)(C)OC(=O)CC(CO)C(=O)NC.CCC(C)(C)OC(=O)CNC(C)=O.CCC(C)(C)OC(=O)NC(C)=O.CCC(C)(C)OCC(CO)C(=O)NC.CCC(C)(C)OCNC(C)=O.CCC(C)(C)ONC(C)=O.CCC(C)C(=O)OCNC(C)=O.CCC(C)C(=O)ONC(C)=O.CCC(C)OC(=O)CNC(C)=O.CCC(C)OC(=O)NC(C)=O.CCC(C)OCC(CO)C(=O)NC.CCC(C)OCNC(C)=O.CCC(C)ONC(C)=O
InChIInChI=1S/C11H21NO4.C10H21NO3.2C9H17NO3.C9H19NO3.4C8H15NO3.C8H17NO2.2C7H13NO3.2C7H15NO2.C6H13NO2/c1-5-11(2,3)16-9(14)6-8(7-13)10(15)12-4;1-5-10(2,3)14-7-8(6-12)9(13)11-4;1-5-9(3,4)8(12)13-6-10-7(2)11;1-5-9(3,4)13-8(12)6-10-7(2)11;1-4-7(2)13-6-8(5-11)9(12)10-3;1-5-8(3,4)12-7(11)9-6(2)10;1-5-8(3,4)7(11)12-9-6(2)10;1-4-6(2)8(11)12-5-9-7(3)10;1-4-6(2)12-8(11)5-9-7(3)10;1-5-8(3,4)11-6-9-7(2)10;1-4-5(2)11-7(10)8-6(3)9;1-4-5(2)7(10)11-8-6(3)9;1-5-7(3,4)10-8-6(2)9;1-4-6(2)10-5-8-7(3)9;1-4-5(2)9-7-6(3)8/h8,13H,5-7H2,1-4H3,(H,12,15);8,12H,5-7H2,1-4H3,(H,11,13);2*5-6H2,1-4H3,(H,10,11);7-8,11H,4-6H2,1-3H3,(H,10,12);5H2,1-4H3,(H,9,10,11);5H2,1-4H3,(H,9,10);2*6H,4-5H2,1-3H3,(H,9,10);5-6H2,1-4H3,(H,9,10);5H,4H2,1-3H3,(H,8,9,10);5H,4H2,1-3H3,(H,8,9);5H2,1-4H3,(H,8,9);6H,4-5H2,1-3H3,(H,8,9);5H,4H2,1-3H3,(H,7,8)
InChIKeyZUEZYLCCJBBUTG-UHFFFAOYSA-N
XLogP12.64
TPSA789.27 Ų
H-Bond Donors18
H-Bond Acceptors42
Rotatable Bonds56
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002590.33
LogP ≤ 512.64
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze acetamido 2,2-dimethylbutanoate;acetamido 2-methylbutanoate;acetamidomethyl 2,2-dimethylbutanoate;acetamidomethyl 2-methylbutanoate;butan-2-yl 2-acetamidoacetate;butan-2-yl N-acetylcarbamate;N-butan-2-yloxyacetamide;N-(butan-2-yloxymethyl)acetamide;2-(butan-2-yloxymethyl)-3-hydroxy-N-methylpropanamide;2-(hydroxymethyl)-N-methyl-3-(2-methylbutan-2-yloxy)propanamide;2-methylbutan-2-yl 2-acetamidoacetate;2-methylbutan-2-yl N-acetylcarbamate;2-methylbutan-2-yl 3-(hydroxymethyl)-4-(methylamino)-4-oxobutanoate;N-(2-methylbutan-2-yloxy)acetamide;N-(2-methylbutan-2-yloxymethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetamido 2,2-dimethylbutanoate;acetamido 2-methylbutanoate;acetamidomethyl 2,2-dimethylbutanoate;acetamidomethyl 2-methylbutanoate;butan-2-yl 2-acetamidoacetate;butan-2-yl N-acetylcarbamate;N-butan-2-yloxyacetamide;N-(butan-2-yloxymethyl)acetamide;2-(butan-2-yloxymethyl)-3-hydroxy-N-methylpropanamide;2-(hydroxymethyl)-N-methyl-3-(2-methylbutan-2-yloxy)propanamide;2-methylbutan-2-yl 2-acetamidoacetate;2-methylbutan-2-yl N-acetylcarbamate;2-methylbutan-2-yl 3-(hydroxymethyl)-4-(methylamino)-4-oxobutanoate;N-(2-methylbutan-2-yloxy)acetamide;N-(2-methylbutan-2-yloxymethyl)acetamide?
The IUPAC name of acetamido 2,2-dimethylbutanoate;acetamido 2-methylbutanoate;acetamidomethyl 2,2-dimethylbutanoate;acetamidomethyl 2-methylbutanoate;butan-2-yl 2-acetamidoacetate;butan-2-yl N-acetylcarbamate;N-butan-2-yloxyacetamide;N-(butan-2-yloxymethyl)acetamide;2-(butan-2-yloxymethyl)-3-hydroxy-N-methylpropanamide;2-(hydroxymethyl)-N-methyl-3-(2-methylbutan-2-yloxy)propanamide;2-methylbutan-2-yl 2-acetamidoacetate;2-methylbutan-2-yl N-acetylcarbamate;2-methylbutan-2-yl 3-(hydroxymethyl)-4-(methylamino)-4-oxobutanoate;N-(2-methylbutan-2-yloxy)acetamide;N-(2-methylbutan-2-yloxymethyl)acetamide (CID 162221659) is acetamido 2,2-dimethylbutanoate;acetamido 2-methylbutanoate;acetamidomethyl 2,2-dimethylbutanoate;acetamidomethyl 2-methylbutanoate;butan-2-yl 2-acetamidoacetate;butan-2-yl N-acetylcarbamate;N-butan-2-yloxyacetamide;N-(butan-2-yloxymethyl)acetamide;2-(butan-2-yloxymethyl)-3-hydroxy-N-methylpropanamide;2-(hydroxymethyl)-N-methyl-3-(2-methylbutan-2-yloxy)propanamide;2-methylbutan-2-yl 2-acetamidoacetate;2-methylbutan-2-yl N-acetylcarbamate;2-methylbutan-2-yl 3-(hydroxymethyl)-4-(methylamino)-4-oxobutanoate;N-(2-methylbutan-2-yloxy)acetamide;N-(2-methylbutan-2-yloxymethyl)acetamide.
What is the SMILES notation for acetamido 2,2-dimethylbutanoate;acetamido 2-methylbutanoate;acetamidomethyl 2,2-dimethylbutanoate;acetamidomethyl 2-methylbutanoate;butan-2-yl 2-acetamidoacetate;butan-2-yl N-acetylcarbamate;N-butan-2-yloxyacetamide;N-(butan-2-yloxymethyl)acetamide;2-(butan-2-yloxymethyl)-3-hydroxy-N-methylpropanamide;2-(hydroxymethyl)-N-methyl-3-(2-methylbutan-2-yloxy)propanamide;2-methylbutan-2-yl 2-acetamidoacetate;2-methylbutan-2-yl N-acetylcarbamate;2-methylbutan-2-yl 3-(hydroxymethyl)-4-(methylamino)-4-oxobutanoate;N-(2-methylbutan-2-yloxy)acetamide;N-(2-methylbutan-2-yloxymethyl)acetamide?
The canonical SMILES for acetamido 2,2-dimethylbutanoate;acetamido 2-methylbutanoate;acetamidomethyl 2,2-dimethylbutanoate;acetamidomethyl 2-methylbutanoate;butan-2-yl 2-acetamidoacetate;butan-2-yl N-acetylcarbamate;N-butan-2-yloxyacetamide;N-(butan-2-yloxymethyl)acetamide;2-(butan-2-yloxymethyl)-3-hydroxy-N-methylpropanamide;2-(hydroxymethyl)-N-methyl-3-(2-methylbutan-2-yloxy)propanamide;2-methylbutan-2-yl 2-acetamidoacetate;2-methylbutan-2-yl N-acetylcarbamate;2-methylbutan-2-yl 3-(hydroxymethyl)-4-(methylamino)-4-oxobutanoate;N-(2-methylbutan-2-yloxy)acetamide;N-(2-methylbutan-2-yloxymethyl)acetamide is CCC(C)(C)C(=O)OCNC(C)=O.CCC(C)(C)C(=O)ONC(C)=O.CCC(C)(C)OC(=O)CC(CO)C(=O)NC.CCC(C)(C)OC(=O)CNC(C)=O.CCC(C)(C)OC(=O)NC(C)=O.CCC(C)(C)OCC(CO)C(=O)NC.CCC(C)(C)OCNC(C)=O.CCC(C)(C)ONC(C)=O.CCC(C)C(=O)OCNC(C)=O.CCC(C)C(=O)ONC(C)=O.CCC(C)OC(=O)CNC(C)=O.CCC(C)OC(=O)NC(C)=O.CCC(C)OCC(CO)C(=O)NC.CCC(C)OCNC(C)=O.CCC(C)ONC(C)=O.
What is the InChIKey of acetamido 2,2-dimethylbutanoate;acetamido 2-methylbutanoate;acetamidomethyl 2,2-dimethylbutanoate;acetamidomethyl 2-methylbutanoate;butan-2-yl 2-acetamidoacetate;butan-2-yl N-acetylcarbamate;N-butan-2-yloxyacetamide;N-(butan-2-yloxymethyl)acetamide;2-(butan-2-yloxymethyl)-3-hydroxy-N-methylpropanamide;2-(hydroxymethyl)-N-methyl-3-(2-methylbutan-2-yloxy)propanamide;2-methylbutan-2-yl 2-acetamidoacetate;2-methylbutan-2-yl N-acetylcarbamate;2-methylbutan-2-yl 3-(hydroxymethyl)-4-(methylamino)-4-oxobutanoate;N-(2-methylbutan-2-yloxy)acetamide;N-(2-methylbutan-2-yloxymethyl)acetamide?
The InChIKey is ZUEZYLCCJBBUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4.C10H21NO3.2C9H17NO3.C9H19NO3.4C8H15NO3.C8H17NO2.2C7H13NO3.2C7H15NO2.C6H13NO2/c1-5-11(2,3)16-9(14)6-8(7-13)10(15)12-4;1-5-10(2,3)14-7-8(6-12)9(13)11-4;1-5-9(3,4)8(12)13-6-10-7(2)11;1-5-9(3,4)13-8(12)6-10-7(2)11;1-4-7(2)13-6-8(5-11)9(12)10-3;1-5-8(3,4)12-7(11)9-6(2)10;1-5-8(3,4)7(11)12-9-6(2)10;1-4-6(2)8(11)12-5-9-7(3)10;1-4-6(2)12-8(11)5-9-7(3)10;1-5-8(3,4)11-6-9-7(2)10;1-4-5(2)11-7(10)8-6(3)9;1-4-5(2)7(10)11-8-6(3)9;1-5-7(3,4)10-8-6(2)9;1-4-6(2)10-5-8-7(3)9;1-4-5(2)9-7-6(3)8/h8,13H,5-7H2,1-4H3,(H,12,15);8,12H,5-7H2,1-4H3,(H,11,13);2*5-6H2,1-4H3,(H,10,11);7-8,11H,4-6H2,1-3H3,(H,10,12);5H2,1-4H3,(H,9,10,11);5H2,1-4H3,(H,9,10);2*6H,4-5H2,1-3H3,(H,9,10);5-6H2,1-4H3,(H,9,10);5H,4H2,1-3H3,(H,8,9,10);5H,4H2,1-3H3,(H,8,9);5H2,1-4H3,(H,8,9);6H,4-5H2,1-3H3,(H,8,9);5H,4H2,1-3H3,(H,7,8).
What are the key properties of acetamido 2,2-dimethylbutanoate;acetamido 2-methylbutanoate;acetamidomethyl 2,2-dimethylbutanoate;acetamidomethyl 2-methylbutanoate;butan-2-yl 2-acetamidoacetate;butan-2-yl N-acetylcarbamate;N-butan-2-yloxyacetamide;N-(butan-2-yloxymethyl)acetamide;2-(butan-2-yloxymethyl)-3-hydroxy-N-methylpropanamide;2-(hydroxymethyl)-N-methyl-3-(2-methylbutan-2-yloxy)propanamide;2-methylbutan-2-yl 2-acetamidoacetate;2-methylbutan-2-yl N-acetylcarbamate;2-methylbutan-2-yl 3-(hydroxymethyl)-4-(methylamino)-4-oxobutanoate;N-(2-methylbutan-2-yloxy)acetamide;N-(2-methylbutan-2-yloxymethyl)acetamide?
acetamido 2,2-dimethylbutanoate;acetamido 2-methylbutanoate;acetamidomethyl 2,2-dimethylbutanoate;acetamidomethyl 2-methylbutanoate;butan-2-yl 2-acetamidoacetate;butan-2-yl N-acetylcarbamate;N-butan-2-yloxyacetamide;N-(butan-2-yloxymethyl)acetamide;2-(butan-2-yloxymethyl)-3-hydroxy-N-methylpropanamide;2-(hydroxymethyl)-N-methyl-3-(2-methylbutan-2-yloxy)propanamide;2-methylbutan-2-yl 2-acetamidoacetate;2-methylbutan-2-yl N-acetylcarbamate;2-methylbutan-2-yl 3-(hydroxymethyl)-4-(methylamino)-4-oxobutanoate;N-(2-methylbutan-2-yloxy)acetamide;N-(2-methylbutan-2-yloxymethyl)acetamide has a molecular weight of 2590.33 g/mol, XLogP of 12.64, 56 rotatable bonds, 18 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for acetamido 2,2-dimethylbutanoate;acetamido 2-methylbutanoate;acetamidomethyl 2,2-dimethylbutanoate;acetamidomethyl 2-methylbutanoate;butan-2-yl 2-acetamidoacetate;butan-2-yl N-acetylcarbamate;N-butan-2-yloxyacetamide;N-(butan-2-yloxymethyl)acetamide;2-(butan-2-yloxymethyl)-3-hydroxy-N-methylpropanamide;2-(hydroxymethyl)-N-methyl-3-(2-methylbutan-2-yloxy)propanamide;2-methylbutan-2-yl 2-acetamidoacetate;2-methylbutan-2-yl N-acetylcarbamate;2-methylbutan-2-yl 3-(hydroxymethyl)-4-(methylamino)-4-oxobutanoate;N-(2-methylbutan-2-yloxy)acetamide;N-(2-methylbutan-2-yloxymethyl)acetamide is sourced from PubChem (CID 162221659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).