[3-(2,3-diacetyloxypropylcarbamoylamino)-2-propanoyloxypropyl] propanoate

C17H28N2O9 — CID 143743855

IUPAC[3-(2,3-diacetyloxypropylcarbamoylamino)-2-propanoyloxypropyl] propanoate
SMILESCCC(=O)OCC(CNC(=O)NCC(COC(C)=O)OC(C)=O)OC(=O)CC
InChIInChI=1S/C17H28N2O9/c1-5-15(22)26-10-14(28-16(23)6-2)8-19-17(24)18-7-13(27-12(4)21)9-25-11(3)20/h13-14H,5-10H2,1-4H3,(H2,18,19,24)
InChIKeyDNAXZZLNEXWVHJ-UHFFFAOYSA-N
MW404.42 g/mol
LogP0.06
Rot. Bonds12

About [3-(2,3-diacetyloxypropylcarbamoylamino)-2-propanoyloxypropyl] propanoate

[3-(2,3-diacetyloxypropylcarbamoylamino)-2-propanoyloxypropyl] propanoate (PubChem CID 143743855) has the molecular formula C17H28N2O9 and a molecular weight of 404.42 g/mol. Its IUPAC name is [3-(2,3-diacetyloxypropylcarbamoylamino)-2-propanoyloxypropyl] propanoate.

Molecular Properties

Compound Name[3-(2,3-diacetyloxypropylcarbamoylamino)-2-propanoyloxypropyl] propanoate
PubChem CID143743855
Molecular FormulaC17H28N2O9
Molecular Weight404.42 g/mol
Exact Mass404.18
IUPAC Name[3-(2,3-diacetyloxypropylcarbamoylamino)-2-propanoyloxypropyl] propanoate
SMILESCCC(=O)OCC(CNC(=O)NCC(COC(C)=O)OC(C)=O)OC(=O)CC
InChIInChI=1S/C17H28N2O9/c1-5-15(22)26-10-14(28-16(23)6-2)8-19-17(24)18-7-13(27-12(4)21)9-25-11(3)20/h13-14H,5-10H2,1-4H3,(H2,18,19,24)
InChIKeyDNAXZZLNEXWVHJ-UHFFFAOYSA-N
XLogP0.06
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 50.06
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 [3-(2,3-diacetyloxypropylcarbamoylamino)-2-propanoyloxypropyl] propanoate?
The IUPAC name of [3-(2,3-diacetyloxypropylcarbamoylamino)-2-propanoyloxypropyl] propanoate (CID 143743855) is [3-(2,3-diacetyloxypropylcarbamoylamino)-2-propanoyloxypropyl] propanoate.
What is the SMILES notation for [3-(2,3-diacetyloxypropylcarbamoylamino)-2-propanoyloxypropyl] propanoate?
The canonical SMILES for [3-(2,3-diacetyloxypropylcarbamoylamino)-2-propanoyloxypropyl] propanoate is CCC(=O)OCC(CNC(=O)NCC(COC(C)=O)OC(C)=O)OC(=O)CC.
What is the InChIKey of [3-(2,3-diacetyloxypropylcarbamoylamino)-2-propanoyloxypropyl] propanoate?
The InChIKey is DNAXZZLNEXWVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O9/c1-5-15(22)26-10-14(28-16(23)6-2)8-19-17(24)18-7-13(27-12(4)21)9-25-11(3)20/h13-14H,5-10H2,1-4H3,(H2,18,19,24).
What are the key properties of [3-(2,3-diacetyloxypropylcarbamoylamino)-2-propanoyloxypropyl] propanoate?
[3-(2,3-diacetyloxypropylcarbamoylamino)-2-propanoyloxypropyl] propanoate has a molecular weight of 404.42 g/mol, XLogP of 0.06, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-diacetyloxypropylcarbamoylamino)-2-propanoyloxypropyl] propanoate is sourced from PubChem (CID 143743855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).