benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate

C21H32N2O6 — CID 58672505

About benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate

benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate (PubChem CID 58672505) has the molecular formula C21H32N2O6 and a molecular weight of 408.50 g/mol. Its IUPAC name is benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate.

Molecular Properties

• Compound Name: benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
• PubChem CID: 58672505
• Molecular Formula: C21H32N2O6
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.23
• IUPAC Name: benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
• SMILES: CC(C)(C)OC(=O)NCCN(CC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H32N2O6/c1-20(2,3)28-18(25)22-12-13-23(19(26)29-21(4,5)6)14-17(24)27-15-16-10-8-7-9-11-16/h7-11H,12-15H2,1-6H3,(H,22,25)
• InChIKey: XJVVEPAZWXKTIJ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.50
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate?

The IUPAC name of benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate (CID 58672505) is benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate.

What is the SMILES notation for benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate?

The canonical SMILES for benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate is CC(C)(C)OC(=O)NCCN(CC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate?

The InChIKey is XJVVEPAZWXKTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O6/c1-20(2,3)28-18(25)22-12-13-23(19(26)29-21(4,5)6)14-17(24)27-15-16-10-8-7-9-11-16/h7-11H,12-15H2,1-6H3,(H,22,25).

What are the key properties of benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate?

benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate has a molecular weight of 408.50 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate is sourced from PubChem (CID 58672505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).