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

C21H41NO8 — CID 166534434

IUPACtert-butyl 3-[2-(2-hydroxyethoxymethyl)-2-(methylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate
SMILESCNC(COCCO)(COCCC(=O)OC(C)(C)C)COCCC(=O)OC(C)(C)C
InChIInChI=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
InChIKeyAYECZJZCOIRGQD-UHFFFAOYSA-N
MW435.56 g/mol
LogP1.45
Rot. Bonds15

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 Nametert-butyl 3-[2-(2-hydroxyethoxymethyl)-2-(methylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate
PubChem CID166534434
Molecular FormulaC21H41NO8
Molecular Weight435.56 g/mol
Exact Mass435.28
IUPAC Nametert-butyl 3-[2-(2-hydroxyethoxymethyl)-2-(methylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate
SMILESCNC(COCCO)(COCCC(=O)OC(C)(C)C)COCCC(=O)OC(C)(C)C
InChIInChI=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
InChIKeyAYECZJZCOIRGQD-UHFFFAOYSA-N
XLogP1.45
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).