[1-[2-[2-[2-(acetamidomethylcarbamoyloxy)propanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate

C19H30N2O12 — CID 59464762

IUPAC[1-[2-[2-[2-(acetamidomethylcarbamoyloxy)propanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate
SMILESCOC(C)C(=O)OC(C)C(=O)OCCOC(=O)C(C)OC(=O)C(C)OC(=O)NCNC(C)=O
InChIInChI=1S/C19H30N2O12/c1-10(28-6)17(25)31-11(2)15(23)29-7-8-30-16(24)12(3)32-18(26)13(4)33-19(27)21-9-20-14(5)22/h10-13H,7-9H2,1-6H3,(H,20,22)(H,21,27)
InChIKeyRZPPLUACVMDJOJ-UHFFFAOYSA-N
MW478.45 g/mol
LogP-0.82
Rot. Bonds13

About [1-[2-[2-[2-(acetamidomethylcarbamoyloxy)propanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate

[1-[2-[2-[2-(acetamidomethylcarbamoyloxy)propanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate (PubChem CID 59464762) has the molecular formula C19H30N2O12 and a molecular weight of 478.45 g/mol. Its IUPAC name is [1-[2-[2-[2-(acetamidomethylcarbamoyloxy)propanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate.

Molecular Properties

Compound Name[1-[2-[2-[2-(acetamidomethylcarbamoyloxy)propanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate
PubChem CID59464762
Molecular FormulaC19H30N2O12
Molecular Weight478.45 g/mol
Exact Mass478.18
IUPAC Name[1-[2-[2-[2-(acetamidomethylcarbamoyloxy)propanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate
SMILESCOC(C)C(=O)OC(C)C(=O)OCCOC(=O)C(C)OC(=O)C(C)OC(=O)NCNC(C)=O
InChIInChI=1S/C19H30N2O12/c1-10(28-6)17(25)31-11(2)15(23)29-7-8-30-16(24)12(3)32-18(26)13(4)33-19(27)21-9-20-14(5)22/h10-13H,7-9H2,1-6H3,(H,20,22)(H,21,27)
InChIKeyRZPPLUACVMDJOJ-UHFFFAOYSA-N
XLogP-0.82
TPSA181.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.45
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methoxycarbonyloxyethyl 2-(2-methoxycarbonyloxypropanoyloxy)propanoate
CID 20768535
[(2S)-3-oxobutan-2-yl] (2R)-2-methoxypropanoate;[(2R)-3-oxobutan-2-yl] (2S)-2-methoxypropanoate
CID 159152488
[1-oxo-1-[2-[2-oxo-2-(2-oxopropoxy)ethoxy]carbonyloxyethoxy]propan-2-yl] 2-methoxypropanoate
CID 176759680
2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoic acid
CID 89492748
2-[2-(acetamidomethylcarbamoyloxy)acetyl]oxyethyl 2-methoxyacetate
CID 59464765
2-[2-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]propanoyloxy]propanoic acid
CID 170239407
N-(2-methoxypropyl)acetamide
CID 90876780
[1-[2-[2-[2-[hexoxy(methyl)phosphoryl]oxypropanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate
CID 59974482
[(2R)-1-[2-[(2S)-2-[(2S)-2-[ethyl(hexoxy)phosphoryl]oxypropanoyl]oxypropanoyl]oxyethoxy]-1-oxopropan-2-yl] (2R)-2-methoxypropanoate
CID 59919176
2-methoxyethyl 2-(2-methoxyacetyl)oxypropanoate
CID 159353149
1-O-[2-[2-[2-(acetamidomethylcarbamoyloxy)ethoxy]propoxy]ethyl] 5-O-[2-[1-(2-methoxyethoxy)propan-2-yloxy]ethyl] pentanedioate
CID 159854440
[1-[methyl(2-oxopropyl)amino]-1-oxopropan-2-yl] 2-methoxypropanoate
CID 157304502

Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-[2-(acetamidomethylcarbamoyloxy)propanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate?
The IUPAC name of [1-[2-[2-[2-(acetamidomethylcarbamoyloxy)propanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate (CID 59464762) is [1-[2-[2-[2-(acetamidomethylcarbamoyloxy)propanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate.
What is the SMILES notation for [1-[2-[2-[2-(acetamidomethylcarbamoyloxy)propanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate?
The canonical SMILES for [1-[2-[2-[2-(acetamidomethylcarbamoyloxy)propanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate is COC(C)C(=O)OC(C)C(=O)OCCOC(=O)C(C)OC(=O)C(C)OC(=O)NCNC(C)=O.
What is the InChIKey of [1-[2-[2-[2-(acetamidomethylcarbamoyloxy)propanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate?
The InChIKey is RZPPLUACVMDJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O12/c1-10(28-6)17(25)31-11(2)15(23)29-7-8-30-16(24)12(3)32-18(26)13(4)33-19(27)21-9-20-14(5)22/h10-13H,7-9H2,1-6H3,(H,20,22)(H,21,27).
What are the key properties of [1-[2-[2-[2-(acetamidomethylcarbamoyloxy)propanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate?
[1-[2-[2-[2-(acetamidomethylcarbamoyloxy)propanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate has a molecular weight of 478.45 g/mol, XLogP of -0.82, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[2-[2-(acetamidomethylcarbamoyloxy)propanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate is sourced from PubChem (CID 59464762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).