2-O,3-O-ditert-butyl 1-O-[2-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoyl]oxyphenyl]ethyl] (2S)-propane-1,2,3-tricarboxylate

C36H48N2O10 — CID 157119968

About 2-O,3-O-ditert-butyl 1-O-[2-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoyl]oxyphenyl]ethyl] (2S)-propane-1,2,3-tricarboxylate

2-O,3-O-ditert-butyl 1-O-[2-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoyl]oxyphenyl]ethyl] (2S)-propane-1,2,3-tricarboxylate (PubChem CID 157119968) has the molecular formula C36H48N2O10 and a molecular weight of 668.78 g/mol. Its IUPAC name is 2-O,3-O-ditert-butyl 1-O-[2-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoyl]oxyphenyl]ethyl] (2S)-propane-1,2,3-tricarboxylate.

Molecular Properties

• Compound Name: 2-O,3-O-ditert-butyl 1-O-[2-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoyl]oxyphenyl]ethyl] (2S)-propane-1,2,3-tricarboxylate
• PubChem CID: 157119968
• Molecular Formula: C36H48N2O10
• Molecular Weight: 668.78 g/mol
• Exact Mass: 668.33
• IUPAC Name: 2-O,3-O-ditert-butyl 1-O-[2-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoyl]oxyphenyl]ethyl] (2S)-propane-1,2,3-tricarboxylate
• SMILES: C/C(=N\c1ccc(C(=O)Oc2ccc(CCOC(=O)C[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C36H48N2O10/c1-23(38-33(43)48-36(8,9)10)37-27-15-13-25(14-16-27)31(41)45-28-17-11-24(12-18-28)19-20-44-29(39)21-26(32(42)47-35(5,6)7)22-30(40)46-34(2,3)4/h11-18,26H,19-22H2,1-10H3,(H,37,38,43)/t26-/m0/s1
• InChIKey: AHVVKSJWTLTWAQ-SANMLTNESA-N
• XLogP: 6.65
• TPSA: 155.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.78
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-O,3-O-ditert-butyl 1-O-[2-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoyl]oxyphenyl]ethyl] (2S)-propane-1,2,3-tricarboxylate?

The IUPAC name of 2-O,3-O-ditert-butyl 1-O-[2-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoyl]oxyphenyl]ethyl] (2S)-propane-1,2,3-tricarboxylate (CID 157119968) is 2-O,3-O-ditert-butyl 1-O-[2-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoyl]oxyphenyl]ethyl] (2S)-propane-1,2,3-tricarboxylate.

What is the SMILES notation for 2-O,3-O-ditert-butyl 1-O-[2-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoyl]oxyphenyl]ethyl] (2S)-propane-1,2,3-tricarboxylate?

The canonical SMILES for 2-O,3-O-ditert-butyl 1-O-[2-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoyl]oxyphenyl]ethyl] (2S)-propane-1,2,3-tricarboxylate is C/C(=N\c1ccc(C(=O)Oc2ccc(CCOC(=O)C[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of 2-O,3-O-ditert-butyl 1-O-[2-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoyl]oxyphenyl]ethyl] (2S)-propane-1,2,3-tricarboxylate?

The InChIKey is AHVVKSJWTLTWAQ-SANMLTNESA-N. The full InChI is InChI=1S/C36H48N2O10/c1-23(38-33(43)48-36(8,9)10)37-27-15-13-25(14-16-27)31(41)45-28-17-11-24(12-18-28)19-20-44-29(39)21-26(32(42)47-35(5,6)7)22-30(40)46-34(2,3)4/h11-18,26H,19-22H2,1-10H3,(H,37,38,43)/t26-/m0/s1.

What are the key properties of 2-O,3-O-ditert-butyl 1-O-[2-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoyl]oxyphenyl]ethyl] (2S)-propane-1,2,3-tricarboxylate?

2-O,3-O-ditert-butyl 1-O-[2-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoyl]oxyphenyl]ethyl] (2S)-propane-1,2,3-tricarboxylate has a molecular weight of 668.78 g/mol, XLogP of 6.65, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O,3-O-ditert-butyl 1-O-[2-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoyl]oxyphenyl]ethyl] (2S)-propane-1,2,3-tricarboxylate is sourced from PubChem (CID 157119968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).