3-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid

C22H42N4O8 — CID 87982353

About 3-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid

3-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid (PubChem CID 87982353) has the molecular formula C22H42N4O8 and a molecular weight of 490.60 g/mol. Its IUPAC name is 3-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid.

Molecular Properties

• Compound Name: 3-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
• PubChem CID: 87982353
• Molecular Formula: C22H42N4O8
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.30
• IUPAC Name: 3-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
• SMILES: CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)N(CCCNC(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H42N4O8/c1-20(2,3)32-17(29)24-13-15(14-25-18(30)33-21(4,5)6)26(12-10-11-23-16(27)28)19(31)34-22(7,8)9/h15,23H,10-14H2,1-9H3,(H,24,29)(H,25,30)(H,27,28)
• InChIKey: HTNQYRODNLBFCR-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 155.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid?

The IUPAC name of 3-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid (CID 87982353) is 3-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid.

What is the SMILES notation for 3-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid?

The canonical SMILES for 3-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid is CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)N(CCCNC(=O)O)C(=O)OC(C)(C)C.

What is the InChIKey of 3-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid?

The InChIKey is HTNQYRODNLBFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O8/c1-20(2,3)32-17(29)24-13-15(14-25-18(30)33-21(4,5)6)26(12-10-11-23-16(27)28)19(31)34-22(7,8)9/h15,23H,10-14H2,1-9H3,(H,24,29)(H,25,30)(H,27,28).

What are the key properties of 3-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid?

3-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid has a molecular weight of 490.60 g/mol, XLogP of 3.30, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid is sourced from PubChem (CID 87982353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).