tert-butyl 3-[2-(2,3-dihydroxypropylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate

C28H53NO11 — CID 89312323

About tert-butyl 3-[2-(2,3-dihydroxypropylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate

tert-butyl 3-[2-(2,3-dihydroxypropylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate (PubChem CID 89312323) has the molecular formula C28H53NO11 and a molecular weight of 579.73 g/mol. Its IUPAC name is tert-butyl 3-[2-(2,3-dihydroxypropylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-(2,3-dihydroxypropylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate
• PubChem CID: 89312323
• Molecular Formula: C28H53NO11
• Molecular Weight: 579.73 g/mol
• Exact Mass: 579.36
• IUPAC Name: tert-butyl 3-[2-(2,3-dihydroxypropylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate
• SMILES: CC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)(COCCC(=O)OC(C)(C)C)NCC(O)CO
• InChI: InChI=1S/C28H53NO11/c1-25(2,3)38-22(32)10-13-35-18-28(29-16-21(31)17-30,19-36-14-11-23(33)39-26(4,5)6)20-37-15-12-24(34)40-27(7,8)9/h21,29-31H,10-20H2,1-9H3
• InChIKey: ONUJJRVVCITVHA-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 159.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.73
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 3-[2-(2,3-dihydroxypropylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-(2,3-dihydroxypropylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate (CID 89312323) is tert-butyl 3-[2-(2,3-dihydroxypropylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-(2,3-dihydroxypropylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-(2,3-dihydroxypropylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate is CC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)(COCCC(=O)OC(C)(C)C)NCC(O)CO.

What is the InChIKey of tert-butyl 3-[2-(2,3-dihydroxypropylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate?

The InChIKey is ONUJJRVVCITVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53NO11/c1-25(2,3)38-22(32)10-13-35-18-28(29-16-21(31)17-30,19-36-14-11-23(33)39-26(4,5)6)20-37-15-12-24(34)40-27(7,8)9/h21,29-31H,10-20H2,1-9H3.

What are the key properties of tert-butyl 3-[2-(2,3-dihydroxypropylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate?

tert-butyl 3-[2-(2,3-dihydroxypropylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate has a molecular weight of 579.73 g/mol, XLogP of 1.91, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-(2,3-dihydroxypropylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate is sourced from PubChem (CID 89312323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).