[2-(3-methoxybutanoyloxymethyl)-2-[3-(methylamino)butanoyloxymethyl]butyl] 3-(methylamino)butanoate

C21H40N2O7 — CID 163651282

IUPAC[2-(3-methoxybutanoyloxymethyl)-2-[3-(methylamino)butanoyloxymethyl]butyl] 3-(methylamino)butanoate
SMILESCCC(COC(=O)CC(C)NC)(COC(=O)CC(C)NC)COC(=O)CC(C)OC
InChIInChI=1S/C21H40N2O7/c1-8-21(12-28-18(24)9-15(2)22-5,13-29-19(25)10-16(3)23-6)14-30-20(26)11-17(4)27-7/h15-17,22-23H,8-14H2,1-7H3
InChIKeyIMLVZLUPAUTTBU-UHFFFAOYSA-N
MW432.56 g/mol
LogP1.43
Rot. Bonds16

About [2-(3-methoxybutanoyloxymethyl)-2-[3-(methylamino)butanoyloxymethyl]butyl] 3-(methylamino)butanoate

[2-(3-methoxybutanoyloxymethyl)-2-[3-(methylamino)butanoyloxymethyl]butyl] 3-(methylamino)butanoate (PubChem CID 163651282) has the molecular formula C21H40N2O7 and a molecular weight of 432.56 g/mol. Its IUPAC name is [2-(3-methoxybutanoyloxymethyl)-2-[3-(methylamino)butanoyloxymethyl]butyl] 3-(methylamino)butanoate.

Molecular Properties

Compound Name[2-(3-methoxybutanoyloxymethyl)-2-[3-(methylamino)butanoyloxymethyl]butyl] 3-(methylamino)butanoate
PubChem CID163651282
Molecular FormulaC21H40N2O7
Molecular Weight432.56 g/mol
Exact Mass432.28
IUPAC Name[2-(3-methoxybutanoyloxymethyl)-2-[3-(methylamino)butanoyloxymethyl]butyl] 3-(methylamino)butanoate
SMILESCCC(COC(=O)CC(C)NC)(COC(=O)CC(C)NC)COC(=O)CC(C)OC
InChIInChI=1S/C21H40N2O7/c1-8-21(12-28-18(24)9-15(2)22-5,13-29-19(25)10-16(3)23-6)14-30-20(26)11-17(4)27-7/h15-17,22-23H,8-14H2,1-7H3
InChIKeyIMLVZLUPAUTTBU-UHFFFAOYSA-N
XLogP1.43
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxybutanoyloxymethyl)-2-[3-(methylamino)butanoyloxymethyl]butyl] 3-(methylamino)butanoate?
The IUPAC name of [2-(3-methoxybutanoyloxymethyl)-2-[3-(methylamino)butanoyloxymethyl]butyl] 3-(methylamino)butanoate (CID 163651282) is [2-(3-methoxybutanoyloxymethyl)-2-[3-(methylamino)butanoyloxymethyl]butyl] 3-(methylamino)butanoate.
What is the SMILES notation for [2-(3-methoxybutanoyloxymethyl)-2-[3-(methylamino)butanoyloxymethyl]butyl] 3-(methylamino)butanoate?
The canonical SMILES for [2-(3-methoxybutanoyloxymethyl)-2-[3-(methylamino)butanoyloxymethyl]butyl] 3-(methylamino)butanoate is CCC(COC(=O)CC(C)NC)(COC(=O)CC(C)NC)COC(=O)CC(C)OC.
What is the InChIKey of [2-(3-methoxybutanoyloxymethyl)-2-[3-(methylamino)butanoyloxymethyl]butyl] 3-(methylamino)butanoate?
The InChIKey is IMLVZLUPAUTTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O7/c1-8-21(12-28-18(24)9-15(2)22-5,13-29-19(25)10-16(3)23-6)14-30-20(26)11-17(4)27-7/h15-17,22-23H,8-14H2,1-7H3.
What are the key properties of [2-(3-methoxybutanoyloxymethyl)-2-[3-(methylamino)butanoyloxymethyl]butyl] 3-(methylamino)butanoate?
[2-(3-methoxybutanoyloxymethyl)-2-[3-(methylamino)butanoyloxymethyl]butyl] 3-(methylamino)butanoate has a molecular weight of 432.56 g/mol, XLogP of 1.43, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxybutanoyloxymethyl)-2-[3-(methylamino)butanoyloxymethyl]butyl] 3-(methylamino)butanoate is sourced from PubChem (CID 163651282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).