tert-butyl (2S)-6-amino-2-methylhexanoate;tert-butyl 2-bromoacetate;tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetate;tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(8-methyl-2-oxononoxy)isoindole-1,3-dione

C114H138BrN11O37 — CID 157241518

IUPACtert-butyl (2S)-6-amino-2-methylhexanoate;tert-butyl 2-bromoacetate;tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetate;tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(8-methyl-2-oxononoxy)isoindole-1,3-dione
SMILESCC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.CC(C)CCCCCC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.C[C@@H](CCCCCC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)OC(C)(C)C.C[C@@H](CCCCN)C(=O)OC(C)(C)C.O=C(O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2C(=O)c3cccc(O)c3C2=O)C(=O)N1
InChIInChI=1S/C27H34N2O8.C23H28N2O6.C19H20N2O7.C15H12N2O7.C13H10N2O5.C11H23NO2.C6H11BrO2/c1-16(26(35)37-27(2,3)4)9-6-5-7-10-17(30)15-36-20-12-8-11-18-22(20)25(34)29(24(18)33)19-13-14-21(31)28-23(19)32;1-14(2)7-4-3-5-8-15(26)13-31-18-10-6-9-16-20(18)23(30)25(22(16)29)17-11-12-19(27)24-21(17)28;1-19(2,3)28-14(23)9-27-12-6-4-5-10-15(12)18(26)21(17(10)25)11-7-8-13(22)20-16(11)24;18-10-5-4-8(13(21)16-10)17-14(22)7-2-1-3-9(12(7)15(17)23)24-6-11(19)20;16-8-3-1-2-6-10(8)13(20)15(12(6)19)7-4-5-9(17)14-11(7)18;1-9(7-5-6-8-12)10(13)14-11(2,3)4;1-6(2,3)9-5(8)4-7/h8,11-12,16,19H,5-7,9-10,13-15H2,1-4H3,(H,28,31,32);6,9-10,14,17H,3-5,7-8,11-13H2,1-2H3,(H,24,27,28);4-6,11H,7-9H2,1-3H3,(H,20,22,24);1-3,8H,4-6H2,(H,19,20)(H,16,18,21);1-3,7,16H,4-5H2,(H,14,17,18);9H,5-8,12H2,1-4H3;4H2,1-3H3/t16-,19?;;;;;9-;/m0....0./s1
InChIKeyAVGSCLUTXNASBY-AYKBVXDXSA-N
MW2334.30 g/mol
LogP9.58
Rot. Bonds36

About tert-butyl (2S)-6-amino-2-methylhexanoate;tert-butyl 2-bromoacetate;tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetate;tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(8-methyl-2-oxononoxy)isoindole-1,3-dione

tert-butyl (2S)-6-amino-2-methylhexanoate;tert-butyl 2-bromoacetate;tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetate;tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(8-methyl-2-oxononoxy)isoindole-1,3-dione (PubChem CID 157241518) has the molecular formula C114H138BrN11O37 and a molecular weight of 2334.30 g/mol. Its IUPAC name is tert-butyl (2S)-6-amino-2-methylhexanoate;tert-butyl 2-bromoacetate;tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetate;tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(8-methyl-2-oxononoxy)isoindole-1,3-dione.

Molecular Properties

Compound Nametert-butyl (2S)-6-amino-2-methylhexanoate;tert-butyl 2-bromoacetate;tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetate;tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(8-methyl-2-oxononoxy)isoindole-1,3-dione
PubChem CID157241518
Molecular FormulaC114H138BrN11O37
Molecular Weight2334.30 g/mol
Exact Mass2331.84
IUPAC Nametert-butyl (2S)-6-amino-2-methylhexanoate;tert-butyl 2-bromoacetate;tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetate;tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(8-methyl-2-oxononoxy)isoindole-1,3-dione
SMILESCC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.CC(C)CCCCCC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.C[C@@H](CCCCCC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)OC(C)(C)C.C[C@@H](CCCCN)C(=O)OC(C)(C)C.O=C(O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2C(=O)c3cccc(O)c3C2=O)C(=O)N1
InChIInChI=1S/C27H34N2O8.C23H28N2O6.C19H20N2O7.C15H12N2O7.C13H10N2O5.C11H23NO2.C6H11BrO2/c1-16(26(35)37-27(2,3)4)9-6-5-7-10-17(30)15-36-20-12-8-11-18-22(20)25(34)29(24(18)33)19-13-14-21(31)28-23(19)32;1-14(2)7-4-3-5-8-15(26)13-31-18-10-6-9-16-20(18)23(30)25(22(16)29)17-11-12-19(27)24-21(17)28;1-19(2,3)28-14(23)9-27-12-6-4-5-10-15(12)18(26)21(17(10)25)11-7-8-13(22)20-16(11)24;18-10-5-4-8(13(21)16-10)17-14(22)7-2-1-3-9(12(7)15(17)23)24-6-11(19)20;16-8-3-1-2-6-10(8)13(20)15(12(6)19)7-4-5-9(17)14-11(7)18;1-9(7-5-6-8-12)10(13)14-11(2,3)4;1-6(2,3)9-5(8)4-7/h8,11-12,16,19H,5-7,9-10,13-15H2,1-4H3,(H,28,31,32);6,9-10,14,17H,3-5,7-8,11-13H2,1-2H3,(H,24,27,28);4-6,11H,7-9H2,1-3H3,(H,20,22,24);1-3,8H,4-6H2,(H,19,20)(H,16,18,21);1-3,7,16H,4-5H2,(H,14,17,18);9H,5-8,12H2,1-4H3;4H2,1-3H3/t16-,19?;;;;;9-;/m0....0./s1
InChIKeyAVGSCLUTXNASBY-AYKBVXDXSA-N
XLogP9.58
TPSA677.56 Ų
H-Bond Donors8
H-Bond Acceptors37
Rotatable Bonds36
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002334.30
LogP ≤ 59.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-6-amino-2-methylhexanoate;tert-butyl 2-bromoacetate;tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetate;tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(8-methyl-2-oxononoxy)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-amino-2-methylhexanoate;tert-butyl 2-bromoacetate;tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetate;tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(8-methyl-2-oxononoxy)isoindole-1,3-dione?
The IUPAC name of tert-butyl (2S)-6-amino-2-methylhexanoate;tert-butyl 2-bromoacetate;tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetate;tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(8-methyl-2-oxononoxy)isoindole-1,3-dione (CID 157241518) is tert-butyl (2S)-6-amino-2-methylhexanoate;tert-butyl 2-bromoacetate;tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetate;tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(8-methyl-2-oxononoxy)isoindole-1,3-dione.
What is the SMILES notation for tert-butyl (2S)-6-amino-2-methylhexanoate;tert-butyl 2-bromoacetate;tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetate;tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(8-methyl-2-oxononoxy)isoindole-1,3-dione?
The canonical SMILES for tert-butyl (2S)-6-amino-2-methylhexanoate;tert-butyl 2-bromoacetate;tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetate;tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(8-methyl-2-oxononoxy)isoindole-1,3-dione is CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.CC(C)CCCCCC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.C[C@@H](CCCCCC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)OC(C)(C)C.C[C@@H](CCCCN)C(=O)OC(C)(C)C.O=C(O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2C(=O)c3cccc(O)c3C2=O)C(=O)N1.
What is the InChIKey of tert-butyl (2S)-6-amino-2-methylhexanoate;tert-butyl 2-bromoacetate;tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetate;tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(8-methyl-2-oxononoxy)isoindole-1,3-dione?
The InChIKey is AVGSCLUTXNASBY-AYKBVXDXSA-N. The full InChI is InChI=1S/C27H34N2O8.C23H28N2O6.C19H20N2O7.C15H12N2O7.C13H10N2O5.C11H23NO2.C6H11BrO2/c1-16(26(35)37-27(2,3)4)9-6-5-7-10-17(30)15-36-20-12-8-11-18-22(20)25(34)29(24(18)33)19-13-14-21(31)28-23(19)32;1-14(2)7-4-3-5-8-15(26)13-31-18-10-6-9-16-20(18)23(30)25(22(16)29)17-11-12-19(27)24-21(17)28;1-19(2,3)28-14(23)9-27-12-6-4-5-10-15(12)18(26)21(17(10)25)11-7-8-13(22)20-16(11)24;18-10-5-4-8(13(21)16-10)17-14(22)7-2-1-3-9(12(7)15(17)23)24-6-11(19)20;16-8-3-1-2-6-10(8)13(20)15(12(6)19)7-4-5-9(17)14-11(7)18;1-9(7-5-6-8-12)10(13)14-11(2,3)4;1-6(2,3)9-5(8)4-7/h8,11-12,16,19H,5-7,9-10,13-15H2,1-4H3,(H,28,31,32);6,9-10,14,17H,3-5,7-8,11-13H2,1-2H3,(H,24,27,28);4-6,11H,7-9H2,1-3H3,(H,20,22,24);1-3,8H,4-6H2,(H,19,20)(H,16,18,21);1-3,7,16H,4-5H2,(H,14,17,18);9H,5-8,12H2,1-4H3;4H2,1-3H3/t16-,19?;;;;;9-;/m0....0./s1.
What are the key properties of tert-butyl (2S)-6-amino-2-methylhexanoate;tert-butyl 2-bromoacetate;tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetate;tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(8-methyl-2-oxononoxy)isoindole-1,3-dione?
tert-butyl (2S)-6-amino-2-methylhexanoate;tert-butyl 2-bromoacetate;tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetate;tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(8-methyl-2-oxononoxy)isoindole-1,3-dione has a molecular weight of 2334.30 g/mol, XLogP of 9.58, 36 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-6-amino-2-methylhexanoate;tert-butyl 2-bromoacetate;tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetate;tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(8-methyl-2-oxononoxy)isoindole-1,3-dione is sourced from PubChem (CID 157241518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).