tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate;pentan-1-amine;propane

C28H61N3O4 — CID 145080962

About tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate;pentan-1-amine;propane

tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate;pentan-1-amine;propane (PubChem CID 145080962) has the molecular formula C28H61N3O4 and a molecular weight of 503.81 g/mol. Its IUPAC name is tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate;pentan-1-amine;propane.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate;pentan-1-amine;propane
• PubChem CID: 145080962
• Molecular Formula: C28H61N3O4
• Molecular Weight: 503.81 g/mol
• Exact Mass: 503.47
• IUPAC Name: tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate;pentan-1-amine;propane
• SMILES: CCC.CCCCCN.CCCN(CCN(CCC)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H40N2O4.C5H13N.C3H8/c1-9-11-21(15-17(23)25-19(3,4)5)13-14-22(12-10-2)16-18(24)26-20(6,7)8;1-2-3-4-5-6;1-3-2/h9-16H2,1-8H3;2-6H2,1H3;3H2,1-2H3
• InChIKey: SLEYZEOZXCROCD-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 85.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.81
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate;pentan-1-amine;propane?

The IUPAC name of tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate;pentan-1-amine;propane (CID 145080962) is tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate;pentan-1-amine;propane.

What is the SMILES notation for tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate;pentan-1-amine;propane?

The canonical SMILES for tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate;pentan-1-amine;propane is CCC.CCCCCN.CCCN(CCN(CCC)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate;pentan-1-amine;propane?

The InChIKey is SLEYZEOZXCROCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N2O4.C5H13N.C3H8/c1-9-11-21(15-17(23)25-19(3,4)5)13-14-22(12-10-2)16-18(24)26-20(6,7)8;1-2-3-4-5-6;1-3-2/h9-16H2,1-8H3;2-6H2,1H3;3H2,1-2H3.

What are the key properties of tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate;pentan-1-amine;propane?

tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate;pentan-1-amine;propane has a molecular weight of 503.81 g/mol, XLogP of 5.65, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate;pentan-1-amine;propane is sourced from PubChem (CID 145080962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).