tert-butyl 6-amino-2-(2,2-dimethylpropyl)hexanoate;tert-butyl 2-(2-methylpropyl)-6-[[(Z)-2,3,4,5,6-pentahydroxyhex-1-enyl]amino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-(2,3,4,5,6-pentahydroxyhexylamino)hexanoate;tert-butyl 2-(2-methylpropyl)-6-(2,3,4,5,6-pentahydroxyhexylideneamino)hexanoate;tert-butyl 2-(2-methylpropyl)-6-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate;(2S,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal;hydrate

C147H293N7O57 — CID 160752686

About tert-butyl 6-amino-2-(2,2-dimethylpropyl)hexanoate;tert-butyl 2-(2-methylpropyl)-6-[[(Z)-2,3,4,5,6-pentahydroxyhex-1-enyl]amino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-(2,3,4,5,6-pentahydroxyhexylamino)hexanoate;tert-butyl 2-(2-methylpropyl)-6-(2,3,4,5,6-pentahydroxyhexylideneamino)hexanoate;tert-butyl 2-(2-methylpropyl)-6-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate;(2S,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal;hydrate

tert-butyl 6-amino-2-(2,2-dimethylpropyl)hexanoate;tert-butyl 2-(2-methylpropyl)-6-[[(Z)-2,3,4,5,6-pentahydroxyhex-1-enyl]amino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-(2,3,4,5,6-pentahydroxyhexylamino)hexanoate;tert-butyl 2-(2-methylpropyl)-6-(2,3,4,5,6-pentahydroxyhexylideneamino)hexanoate;tert-butyl 2-(2-methylpropyl)-6-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate;(2S,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal;hydrate (PubChem CID 160752686) has the molecular formula C147H293N7O57 and a molecular weight of 3070.95 g/mol. Its IUPAC name is tert-butyl 6-amino-2-(2,2-dimethylpropyl)hexanoate;tert-butyl 2-(2-methylpropyl)-6-[[(Z)-2,3,4,5,6-pentahydroxyhex-1-enyl]amino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-(2,3,4,5,6-pentahydroxyhexylamino)hexanoate;tert-butyl 2-(2-methylpropyl)-6-(2,3,4,5,6-pentahydroxyhexylideneamino)hexanoate;tert-butyl 2-(2-methylpropyl)-6-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate;(2S,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal;hydrate.

Molecular Properties

• Compound Name: tert-butyl 6-amino-2-(2,2-dimethylpropyl)hexanoate;tert-butyl 2-(2-methylpropyl)-6-[[(Z)-2,3,4,5,6-pentahydroxyhex-1-enyl]amino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-(2,3,4,5,6-pentahydroxyhexylamino)hexanoate;tert-butyl 2-(2-methylpropyl)-6-(2,3,4,5,6-pentahydroxyhexylideneamino)hexanoate;tert-butyl 2-(2-methylpropyl)-6-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate;(2S,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal;hydrate
• PubChem CID: 160752686
• Molecular Formula: C147H293N7O57
• Molecular Weight: 3070.95 g/mol
• Exact Mass: 3069.02
• IUPAC Name: tert-butyl 6-amino-2-(2,2-dimethylpropyl)hexanoate;tert-butyl 2-(2-methylpropyl)-6-[[(Z)-2,3,4,5,6-pentahydroxyhex-1-enyl]amino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-(2,3,4,5,6-pentahydroxyhexylamino)hexanoate;tert-butyl 2-(2-methylpropyl)-6-(2,3,4,5,6-pentahydroxyhexylideneamino)hexanoate;tert-butyl 2-(2-methylpropyl)-6-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate;(2S,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal;hydrate
• SMILES: CC(C)(C)CC(CCCCN)C(=O)OC(C)(C)C.CC(C)CC(CCCC/N=C/C(O)C(O)C(O)C(O)CO)C(=O)OC(C)(C)C.CC(C)CC(CCCCN/C=C(\O)C(O)C(O)C(O)CO)C(=O)OC(C)(C)C.CC(C)CC(CCCCNC1OC(CO)C(O)C(O)C1O)C(=O)OC(C)(C)C.CC(C)CC(CCCCNCC(=O)C(O)C(O)C(O)CO)C(=O)OC(C)(C)C.CC(C)CC(CCCCNCC(O)C(O)C(O)C(O)CO)C(=O)OC(C)(C)C.CC(C)CC(CCCCNCC1(O)OCC(O)C(O)C1O)C(=O)OC(C)(C)C.O.O=CC(O)C(O)C(O)C(O)CO.OCC1O[C@H](O)C(O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/2C20H39NO7.C20H41NO7.3C20H39NO7.C15H31NO2.2C6H12O6.H2O/c1-13(2)10-14(18(25)28-19(3,4)5)8-6-7-9-21-12-20(26)17(24)16(23)15(22)11-27-20;1-12(2)10-13(19(26)28-20(3,4)5)8-6-7-9-21-18-17(25)16(24)15(23)14(11-22)27-18;4*1-13(2)10-14(19(27)28-20(3,4)5)8-6-7-9-21-11-15(23)17(25)18(26)16(24)12-22;1-14(2,3)11-12(9-7-8-10-16)13(17)18-15(4,5)6;7-1-2-3(8)4(9)5(10)6(11)12-2;7-1-3(9)5(11)6(12)4(10)2-8;/h13-17,21-24,26H,6-12H2,1-5H3;12-18,21-25H,6-11H2,1-5H3;13-18,21-26H,6-12H2,1-5H3;13-14,16-18,21-22,24-26H,6-12H2,1-5H3;11,13-14,16-18,21-26H,6-10,12H2,1-5H3;11,13-18,22-26H,6-10,12H2,1-5H3;12H,7-11,16H2,1-6H3;2-11H,1H2;1,3-6,8-12H,2H2;1H2/b;;;;15-11-;21-11+;;;;/t;;;;;;;2?,3-,4+,5?,6+;;/m.......1../s1
• InChIKey: CTNSGZPNOMEADE-VWRPSXHZSA-N
• XLogP: -0.34
• TPSA: 1124.47 Ų
• H-Bond Donors: 43
• H-Bond Acceptors: 63
• Rotatable Bonds: 86
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3070.95
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	43
H-Bond Acceptors ≤ 10	63

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-2-(2,2-dimethylpropyl)hexanoate;tert-butyl 2-(2-methylpropyl)-6-[[(Z)-2,3,4,5,6-pentahydroxyhex-1-enyl]amino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-(2,3,4,5,6-pentahydroxyhexylamino)hexanoate;tert-butyl 2-(2-methylpropyl)-6-(2,3,4,5,6-pentahydroxyhexylideneamino)hexanoate;tert-butyl 2-(2-methylpropyl)-6-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate;(2S,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal;hydrate?

The IUPAC name of tert-butyl 6-amino-2-(2,2-dimethylpropyl)hexanoate;tert-butyl 2-(2-methylpropyl)-6-[[(Z)-2,3,4,5,6-pentahydroxyhex-1-enyl]amino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-(2,3,4,5,6-pentahydroxyhexylamino)hexanoate;tert-butyl 2-(2-methylpropyl)-6-(2,3,4,5,6-pentahydroxyhexylideneamino)hexanoate;tert-butyl 2-(2-methylpropyl)-6-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate;(2S,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal;hydrate (CID 160752686) is tert-butyl 6-amino-2-(2,2-dimethylpropyl)hexanoate;tert-butyl 2-(2-methylpropyl)-6-[[(Z)-2,3,4,5,6-pentahydroxyhex-1-enyl]amino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-(2,3,4,5,6-pentahydroxyhexylamino)hexanoate;tert-butyl 2-(2-methylpropyl)-6-(2,3,4,5,6-pentahydroxyhexylideneamino)hexanoate;tert-butyl 2-(2-methylpropyl)-6-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate;(2S,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal;hydrate.

What is the SMILES notation for tert-butyl 6-amino-2-(2,2-dimethylpropyl)hexanoate;tert-butyl 2-(2-methylpropyl)-6-[[(Z)-2,3,4,5,6-pentahydroxyhex-1-enyl]amino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-(2,3,4,5,6-pentahydroxyhexylamino)hexanoate;tert-butyl 2-(2-methylpropyl)-6-(2,3,4,5,6-pentahydroxyhexylideneamino)hexanoate;tert-butyl 2-(2-methylpropyl)-6-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate;(2S,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal;hydrate?

The canonical SMILES for tert-butyl 6-amino-2-(2,2-dimethylpropyl)hexanoate;tert-butyl 2-(2-methylpropyl)-6-[[(Z)-2,3,4,5,6-pentahydroxyhex-1-enyl]amino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-(2,3,4,5,6-pentahydroxyhexylamino)hexanoate;tert-butyl 2-(2-methylpropyl)-6-(2,3,4,5,6-pentahydroxyhexylideneamino)hexanoate;tert-butyl 2-(2-methylpropyl)-6-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate;(2S,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal;hydrate is CC(C)(C)CC(CCCCN)C(=O)OC(C)(C)C.CC(C)CC(CCCC/N=C/C(O)C(O)C(O)C(O)CO)C(=O)OC(C)(C)C.CC(C)CC(CCCCN/C=C(\O)C(O)C(O)C(O)CO)C(=O)OC(C)(C)C.CC(C)CC(CCCCNC1OC(CO)C(O)C(O)C1O)C(=O)OC(C)(C)C.CC(C)CC(CCCCNCC(=O)C(O)C(O)C(O)CO)C(=O)OC(C)(C)C.CC(C)CC(CCCCNCC(O)C(O)C(O)C(O)CO)C(=O)OC(C)(C)C.CC(C)CC(CCCCNCC1(O)OCC(O)C(O)C1O)C(=O)OC(C)(C)C.O.O=CC(O)C(O)C(O)C(O)CO.OCC1O[C@H](O)C(O)[C@@H](O)[C@@H]1O.

What is the InChIKey of tert-butyl 6-amino-2-(2,2-dimethylpropyl)hexanoate;tert-butyl 2-(2-methylpropyl)-6-[[(Z)-2,3,4,5,6-pentahydroxyhex-1-enyl]amino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-(2,3,4,5,6-pentahydroxyhexylamino)hexanoate;tert-butyl 2-(2-methylpropyl)-6-(2,3,4,5,6-pentahydroxyhexylideneamino)hexanoate;tert-butyl 2-(2-methylpropyl)-6-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate;(2S,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal;hydrate?

The InChIKey is CTNSGZPNOMEADE-VWRPSXHZSA-N. The full InChI is InChI=1S/2C20H39NO7.C20H41NO7.3C20H39NO7.C15H31NO2.2C6H12O6.H2O/c1-13(2)10-14(18(25)28-19(3,4)5)8-6-7-9-21-12-20(26)17(24)16(23)15(22)11-27-20;1-12(2)10-13(19(26)28-20(3,4)5)8-6-7-9-21-18-17(25)16(24)15(23)14(11-22)27-18;4*1-13(2)10-14(19(27)28-20(3,4)5)8-6-7-9-21-11-15(23)17(25)18(26)16(24)12-22;1-14(2,3)11-12(9-7-8-10-16)13(17)18-15(4,5)6;7-1-2-3(8)4(9)5(10)6(11)12-2;7-1-3(9)5(11)6(12)4(10)2-8;/h13-17,21-24,26H,6-12H2,1-5H3;12-18,21-25H,6-11H2,1-5H3;13-18,21-26H,6-12H2,1-5H3;13-14,16-18,21-22,24-26H,6-12H2,1-5H3;11,13-14,16-18,21-26H,6-10,12H2,1-5H3;11,13-18,22-26H,6-10,12H2,1-5H3;12H,7-11,16H2,1-6H3;2-11H,1H2;1,3-6,8-12H,2H2;1H2/b;;;;15-11-;21-11+;;;;/t;;;;;;;2?,3-,4+,5?,6+;;/m.......1../s1.

What are the key properties of tert-butyl 6-amino-2-(2,2-dimethylpropyl)hexanoate;tert-butyl 2-(2-methylpropyl)-6-[[(Z)-2,3,4,5,6-pentahydroxyhex-1-enyl]amino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-(2,3,4,5,6-pentahydroxyhexylamino)hexanoate;tert-butyl 2-(2-methylpropyl)-6-(2,3,4,5,6-pentahydroxyhexylideneamino)hexanoate;tert-butyl 2-(2-methylpropyl)-6-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate;(2S,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal;hydrate?

tert-butyl 6-amino-2-(2,2-dimethylpropyl)hexanoate;tert-butyl 2-(2-methylpropyl)-6-[[(Z)-2,3,4,5,6-pentahydroxyhex-1-enyl]amino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-(2,3,4,5,6-pentahydroxyhexylamino)hexanoate;tert-butyl 2-(2-methylpropyl)-6-(2,3,4,5,6-pentahydroxyhexylideneamino)hexanoate;tert-butyl 2-(2-methylpropyl)-6-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate;(2S,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal;hydrate has a molecular weight of 3070.95 g/mol, XLogP of -0.34, 86 rotatable bonds, 43 hydrogen bond donors, and 63 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-amino-2-(2,2-dimethylpropyl)hexanoate;tert-butyl 2-(2-methylpropyl)-6-[[(Z)-2,3,4,5,6-pentahydroxyhex-1-enyl]amino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-(2,3,4,5,6-pentahydroxyhexylamino)hexanoate;tert-butyl 2-(2-methylpropyl)-6-(2,3,4,5,6-pentahydroxyhexylideneamino)hexanoate;tert-butyl 2-(2-methylpropyl)-6-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate;(2S,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal;hydrate is sourced from PubChem (CID 160752686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).