2-propoxyethyl 2-(ethylcarbamoyloxymethyl)-3-[2-(2-hydroxypropanoyloxy)propanoyloxy]-2-methylpropanoate

C19H33NO10 — CID 58363725

IUPAC2-propoxyethyl 2-(ethylcarbamoyloxymethyl)-3-[2-(2-hydroxypropanoyloxy)propanoyloxy]-2-methylpropanoate
SMILESCCCOCCOC(=O)C(C)(COC(=O)NCC)COC(=O)C(C)OC(=O)C(C)O
InChIInChI=1S/C19H33NO10/c1-6-8-26-9-10-27-17(24)19(5,12-29-18(25)20-7-2)11-28-16(23)14(4)30-15(22)13(3)21/h13-14,21H,6-12H2,1-5H3,(H,20,25)
InChIKeyYBVRTPGEBAZXTO-UHFFFAOYSA-N
MW435.47 g/mol
LogP0.56
Rot. Bonds14

About 2-propoxyethyl 2-(ethylcarbamoyloxymethyl)-3-[2-(2-hydroxypropanoyloxy)propanoyloxy]-2-methylpropanoate

2-propoxyethyl 2-(ethylcarbamoyloxymethyl)-3-[2-(2-hydroxypropanoyloxy)propanoyloxy]-2-methylpropanoate (PubChem CID 58363725) has the molecular formula C19H33NO10 and a molecular weight of 435.47 g/mol. Its IUPAC name is 2-propoxyethyl 2-(ethylcarbamoyloxymethyl)-3-[2-(2-hydroxypropanoyloxy)propanoyloxy]-2-methylpropanoate.

Molecular Properties

Compound Name2-propoxyethyl 2-(ethylcarbamoyloxymethyl)-3-[2-(2-hydroxypropanoyloxy)propanoyloxy]-2-methylpropanoate
PubChem CID58363725
Molecular FormulaC19H33NO10
Molecular Weight435.47 g/mol
Exact Mass435.21
IUPAC Name2-propoxyethyl 2-(ethylcarbamoyloxymethyl)-3-[2-(2-hydroxypropanoyloxy)propanoyloxy]-2-methylpropanoate
SMILESCCCOCCOC(=O)C(C)(COC(=O)NCC)COC(=O)C(C)OC(=O)C(C)O
InChIInChI=1S/C19H33NO10/c1-6-8-26-9-10-27-17(24)19(5,12-29-18(25)20-7-2)11-28-16(23)14(4)30-15(22)13(3)21/h13-14,21H,6-12H2,1-5H3,(H,20,25)
InChIKeyYBVRTPGEBAZXTO-UHFFFAOYSA-N
XLogP0.56
TPSA146.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-(ethylcarbamoyloxymethyl)-2-methyl-3-oxobutoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate
CID 58363711
2-[2-[2-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxy]-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxymethyl]propanoyl]oxyethoxy]ethyl 2-methyl-3-(2-propoxyethylcarbamoyloxy)-2-(2-propoxyethylcarbamoyloxymethyl)propanoate
CID 90322172
4-(diaminomethylideneamino)butyl 2-[[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxymethyl]-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate
CID 162269969
2-propoxyethyl 2-(ethylamino)-2-methylpropanoate
CID 63687075
[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate
CID 89398553
[1-(1-ethoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl] 2-hydroxypropanoate
CID 85434603
[3-[3-[2-[2-[3-[2-[3-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2,2-bis[2-[3-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxymethyl]propoxy]ethoxy]ethoxy]-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 71310496
[3-[2-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate
CID 58085190
2-bromopropanoyl bromide;[1-[2-(2-ethoxyethoxy)ethoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate;2-(2-ethoxyethoxy)ethyl 2-[2-(2-bromopropanoyloxy)propanoyloxy]propanoate;methane
CID 158128067
[3-(ethylamino)-2-methyl-2-(2-methylpropanoyloxymethyl)-3-oxopropyl] 2-methylpropanoate
CID 140728849
2-(2-methoxyethoxy)ethyl 2-(acetyloxymethyl)-3-methoxy-2-methylpropanoate
CID 118000170
2-[2-(2-propoxyethoxy)ethoxy]ethyl carbamate
CID 177163981

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 2-(ethylcarbamoyloxymethyl)-3-[2-(2-hydroxypropanoyloxy)propanoyloxy]-2-methylpropanoate?
The IUPAC name of 2-propoxyethyl 2-(ethylcarbamoyloxymethyl)-3-[2-(2-hydroxypropanoyloxy)propanoyloxy]-2-methylpropanoate (CID 58363725) is 2-propoxyethyl 2-(ethylcarbamoyloxymethyl)-3-[2-(2-hydroxypropanoyloxy)propanoyloxy]-2-methylpropanoate.
What is the SMILES notation for 2-propoxyethyl 2-(ethylcarbamoyloxymethyl)-3-[2-(2-hydroxypropanoyloxy)propanoyloxy]-2-methylpropanoate?
The canonical SMILES for 2-propoxyethyl 2-(ethylcarbamoyloxymethyl)-3-[2-(2-hydroxypropanoyloxy)propanoyloxy]-2-methylpropanoate is CCCOCCOC(=O)C(C)(COC(=O)NCC)COC(=O)C(C)OC(=O)C(C)O.
What is the InChIKey of 2-propoxyethyl 2-(ethylcarbamoyloxymethyl)-3-[2-(2-hydroxypropanoyloxy)propanoyloxy]-2-methylpropanoate?
The InChIKey is YBVRTPGEBAZXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO10/c1-6-8-26-9-10-27-17(24)19(5,12-29-18(25)20-7-2)11-28-16(23)14(4)30-15(22)13(3)21/h13-14,21H,6-12H2,1-5H3,(H,20,25).
What are the key properties of 2-propoxyethyl 2-(ethylcarbamoyloxymethyl)-3-[2-(2-hydroxypropanoyloxy)propanoyloxy]-2-methylpropanoate?
2-propoxyethyl 2-(ethylcarbamoyloxymethyl)-3-[2-(2-hydroxypropanoyloxy)propanoyloxy]-2-methylpropanoate has a molecular weight of 435.47 g/mol, XLogP of 0.56, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl 2-(ethylcarbamoyloxymethyl)-3-[2-(2-hydroxypropanoyloxy)propanoyloxy]-2-methylpropanoate is sourced from PubChem (CID 58363725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).