tert-butyl 3-[2-(2-hydroxyethoxymethyl)-2-(methylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate

C21H41NO8 — CID 166534434

About tert-butyl 3-[2-(2-hydroxyethoxymethyl)-2-(methylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate

tert-butyl 3-[2-(2-hydroxyethoxymethyl)-2-(methylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate (PubChem CID 166534434) has the molecular formula C21H41NO8 and a molecular weight of 435.56 g/mol. Its IUPAC name is tert-butyl 3-[2-(2-hydroxyethoxymethyl)-2-(methylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-(2-hydroxyethoxymethyl)-2-(methylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate
• PubChem CID: 166534434
• Molecular Formula: C21H41NO8
• Molecular Weight: 435.56 g/mol
• Exact Mass: 435.28
• IUPAC Name: tert-butyl 3-[2-(2-hydroxyethoxymethyl)-2-(methylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate
• SMILES: CNC(COCCO)(COCCC(=O)OC(C)(C)C)COCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H41NO8/c1-19(2,3)29-17(24)8-11-26-14-21(22-7,16-28-13-10-23)15-27-12-9-18(25)30-20(4,5)6/h22-23H,8-16H2,1-7H3
• InChIKey: AYECZJZCOIRGQD-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 112.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.56
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2-hydroxyethoxymethyl)-2-(methylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-(2-hydroxyethoxymethyl)-2-(methylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate (CID 166534434) is tert-butyl 3-[2-(2-hydroxyethoxymethyl)-2-(methylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate.

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

The canonical SMILES for tert-butyl 3-[2-(2-hydroxyethoxymethyl)-2-(methylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate is CNC(COCCO)(COCCC(=O)OC(C)(C)C)COCCC(=O)OC(C)(C)C.

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

The InChIKey is AYECZJZCOIRGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO8/c1-19(2,3)29-17(24)8-11-26-14-21(22-7,16-28-13-10-23)15-27-12-9-18(25)30-20(4,5)6/h22-23H,8-16H2,1-7H3.

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

tert-butyl 3-[2-(2-hydroxyethoxymethyl)-2-(methylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate has a molecular weight of 435.56 g/mol, XLogP of 1.45, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-(2-hydroxyethoxymethyl)-2-(methylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate is sourced from PubChem (CID 166534434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).