tert-butyl 2-amino-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoate

C22H43N3O6 — CID 87552079

About tert-butyl 2-amino-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoate

tert-butyl 2-amino-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoate (PubChem CID 87552079) has the molecular formula C22H43N3O6 and a molecular weight of 445.60 g/mol. Its IUPAC name is tert-butyl 2-amino-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoate.

Molecular Properties

• Compound Name: tert-butyl 2-amino-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoate
• PubChem CID: 87552079
• Molecular Formula: C22H43N3O6
• Molecular Weight: 445.60 g/mol
• Exact Mass: 445.32
• IUPAC Name: tert-butyl 2-amino-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoate
• SMILES: CC(C)(C)OC(=O)NCCCN(CCCC(N)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H43N3O6/c1-20(2,3)29-17(26)16(23)12-10-14-25(19(28)31-22(7,8)9)15-11-13-24-18(27)30-21(4,5)6/h16H,10-15,23H2,1-9H3,(H,24,27)
• InChIKey: IWWQDFXPQAMPTB-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 120.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.60
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
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 tert-butyl 2-amino-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoate?

The IUPAC name of tert-butyl 2-amino-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoate (CID 87552079) is tert-butyl 2-amino-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoate.

What is the SMILES notation for tert-butyl 2-amino-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoate?

The canonical SMILES for tert-butyl 2-amino-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoate is CC(C)(C)OC(=O)NCCCN(CCCC(N)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-amino-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoate?

The InChIKey is IWWQDFXPQAMPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N3O6/c1-20(2,3)29-17(26)16(23)12-10-14-25(19(28)31-22(7,8)9)15-11-13-24-18(27)30-21(4,5)6/h16H,10-15,23H2,1-9H3,(H,24,27).

What are the key properties of tert-butyl 2-amino-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoate?

tert-butyl 2-amino-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoate has a molecular weight of 445.60 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-amino-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoate is sourced from PubChem (CID 87552079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).