tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-(2,3,4,5-tetrahydroxypentylamino)propoxy]propanoate

C30H57NO13 — CID 89330850

About tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-(2,3,4,5-tetrahydroxypentylamino)propoxy]propanoate

tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-(2,3,4,5-tetrahydroxypentylamino)propoxy]propanoate (PubChem CID 89330850) has the molecular formula C30H57NO13 and a molecular weight of 639.78 g/mol. Its IUPAC name is tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-(2,3,4,5-tetrahydroxypentylamino)propoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-(2,3,4,5-tetrahydroxypentylamino)propoxy]propanoate
• PubChem CID: 89330850
• Molecular Formula: C30H57NO13
• Molecular Weight: 639.78 g/mol
• Exact Mass: 639.38
• IUPAC Name: tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-(2,3,4,5-tetrahydroxypentylamino)propoxy]propanoate
• SMILES: CC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)(COCCC(=O)OC(C)(C)C)NCC(O)C(O)C(O)CO
• InChI: InChI=1S/C30H57NO13/c1-27(2,3)42-23(35)10-13-39-18-30(31-16-21(33)26(38)22(34)17-32,19-40-14-11-24(36)43-28(4,5)6)20-41-15-12-25(37)44-29(7,8)9/h21-22,26,31-34,38H,10-20H2,1-9H3
• InChIKey: XYALMUVYAWUFQI-UHFFFAOYSA-N
• XLogP: 0.63
• TPSA: 199.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.78
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-(2,3,4,5-tetrahydroxypentylamino)propoxy]propanoate?

The IUPAC name of tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-(2,3,4,5-tetrahydroxypentylamino)propoxy]propanoate (CID 89330850) is tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-(2,3,4,5-tetrahydroxypentylamino)propoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-(2,3,4,5-tetrahydroxypentylamino)propoxy]propanoate?

The canonical SMILES for tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-(2,3,4,5-tetrahydroxypentylamino)propoxy]propanoate is CC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)(COCCC(=O)OC(C)(C)C)NCC(O)C(O)C(O)CO.

What is the InChIKey of tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-(2,3,4,5-tetrahydroxypentylamino)propoxy]propanoate?

The InChIKey is XYALMUVYAWUFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57NO13/c1-27(2,3)42-23(35)10-13-39-18-30(31-16-21(33)26(38)22(34)17-32,19-40-14-11-24(36)43-28(4,5)6)20-41-15-12-25(37)44-29(7,8)9/h21-22,26,31-34,38H,10-20H2,1-9H3.

What are the key properties of tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-(2,3,4,5-tetrahydroxypentylamino)propoxy]propanoate?

tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-(2,3,4,5-tetrahydroxypentylamino)propoxy]propanoate has a molecular weight of 639.78 g/mol, XLogP of 0.63, 21 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-(2,3,4,5-tetrahydroxypentylamino)propoxy]propanoate is sourced from PubChem (CID 89330850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).