[3-(oxiran-2-ylmethylcarbamoylamino)-2-propanoyloxypropyl] propanoate

C13H22N2O6 — CID 89092189

IUPAC[3-(oxiran-2-ylmethylcarbamoylamino)-2-propanoyloxypropyl] propanoate
SMILESCCC(=O)OCC(CNC(=O)NCC1CO1)OC(=O)CC
InChIInChI=1S/C13H22N2O6/c1-3-11(16)20-8-10(21-12(17)4-2)6-15-13(18)14-5-9-7-19-9/h9-10H,3-8H2,1-2H3,(H2,14,15,18)
InChIKeyIPVUIHZVCOBANC-UHFFFAOYSA-N
MW302.33 g/mol
LogP-0.04
Rot. Bonds9

About [3-(oxiran-2-ylmethylcarbamoylamino)-2-propanoyloxypropyl] propanoate

[3-(oxiran-2-ylmethylcarbamoylamino)-2-propanoyloxypropyl] propanoate (PubChem CID 89092189) has the molecular formula C13H22N2O6 and a molecular weight of 302.33 g/mol. Its IUPAC name is [3-(oxiran-2-ylmethylcarbamoylamino)-2-propanoyloxypropyl] propanoate.

Molecular Properties

Compound Name[3-(oxiran-2-ylmethylcarbamoylamino)-2-propanoyloxypropyl] propanoate
PubChem CID89092189
Molecular FormulaC13H22N2O6
Molecular Weight302.33 g/mol
Exact Mass302.15
IUPAC Name[3-(oxiran-2-ylmethylcarbamoylamino)-2-propanoyloxypropyl] propanoate
SMILESCCC(=O)OCC(CNC(=O)NCC1CO1)OC(=O)CC
InChIInChI=1S/C13H22N2O6/c1-3-11(16)20-8-10(21-12(17)4-2)6-15-13(18)14-5-9-7-19-9/h9-10H,3-8H2,1-2H3,(H2,14,15,18)
InChIKeyIPVUIHZVCOBANC-UHFFFAOYSA-N
XLogP-0.04
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[1-[(2-Acetyloxy-3-methoxypropyl)carbamoylamino]-3-methoxypropan-2-yl] acetate
CID 162417920
2-(3-Oxobutylcarbamoylamino)ethyl acetate
CID 22895689
2-(Propylcarbamoylamino)ethyl propanoate
CID 54150970
2-[2-(Methylcarbamoylamino)ethoxy]ethyl acetate
CID 58511837
Oxiran-2-ylmethyl 3-(propan-2-ylcarbamoylamino)propanoate
CID 59687562
[3-[[Oxiran-2-ylmethyl(oxiran-2-ylmethylcarbamoyl)carbamoyl]amino]-2-propanoyloxypropyl] propanoate
CID 88327886
[1-Hydroxy-3-(oxiran-2-ylmethylcarbamoylamino)propan-2-yl] propanoate
CID 89092299
(3-Formamido-2-propanoyloxypropyl) propanoate
CID 89338078
2-[2-(Ethylcarbamoylamino)ethoxy]ethyl acetate
CID 89732691
1-(2-(Ethyloxycarbonyl)ethyl)-3-(2-(2-(2-methoxyethoxyl)ethoxy)ethyl) urea
CID 118235082
1-(2-(Hydroxycarbonyl)ethyl)-3-(2-(2-(2-methoxyethoxyl)ethoxy)ethyl) urea
CID 118235123
[3-(2,3-Diacetyloxypropylcarbamoylamino)-2-propanoyloxypropyl] propanoate
CID 143743855

Frequently Asked Questions

What is the IUPAC name of [3-(oxiran-2-ylmethylcarbamoylamino)-2-propanoyloxypropyl] propanoate?
The IUPAC name of [3-(oxiran-2-ylmethylcarbamoylamino)-2-propanoyloxypropyl] propanoate (CID 89092189) is [3-(oxiran-2-ylmethylcarbamoylamino)-2-propanoyloxypropyl] propanoate.
What is the SMILES notation for [3-(oxiran-2-ylmethylcarbamoylamino)-2-propanoyloxypropyl] propanoate?
The canonical SMILES for [3-(oxiran-2-ylmethylcarbamoylamino)-2-propanoyloxypropyl] propanoate is CCC(=O)OCC(CNC(=O)NCC1CO1)OC(=O)CC.
What is the InChIKey of [3-(oxiran-2-ylmethylcarbamoylamino)-2-propanoyloxypropyl] propanoate?
The InChIKey is IPVUIHZVCOBANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O6/c1-3-11(16)20-8-10(21-12(17)4-2)6-15-13(18)14-5-9-7-19-9/h9-10H,3-8H2,1-2H3,(H2,14,15,18).
What are the key properties of [3-(oxiran-2-ylmethylcarbamoylamino)-2-propanoyloxypropyl] propanoate?
[3-(oxiran-2-ylmethylcarbamoylamino)-2-propanoyloxypropyl] propanoate has a molecular weight of 302.33 g/mol, XLogP of -0.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(oxiran-2-ylmethylcarbamoylamino)-2-propanoyloxypropyl] propanoate is sourced from PubChem (CID 89092189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).