oxiran-2-ylmethyl 3-(propan-2-ylcarbamoylamino)propanoate

C10H18N2O4 — CID 59687562

IUPACoxiran-2-ylmethyl 3-(propan-2-ylcarbamoylamino)propanoate
SMILESCC(C)NC(=O)NCCC(=O)OCC1CO1
InChIInChI=1S/C10H18N2O4/c1-7(2)12-10(14)11-4-3-9(13)16-6-8-5-15-8/h7-8H,3-6H2,1-2H3,(H2,11,12,14)
InChIKeyJBNPCEMCSJLNLD-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.03
Rot. Bonds6

About oxiran-2-ylmethyl 3-(propan-2-ylcarbamoylamino)propanoate

oxiran-2-ylmethyl 3-(propan-2-ylcarbamoylamino)propanoate (PubChem CID 59687562) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is oxiran-2-ylmethyl 3-(propan-2-ylcarbamoylamino)propanoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 3-(propan-2-ylcarbamoylamino)propanoate
PubChem CID59687562
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Nameoxiran-2-ylmethyl 3-(propan-2-ylcarbamoylamino)propanoate
SMILESCC(C)NC(=O)NCCC(=O)OCC1CO1
InChIInChI=1S/C10H18N2O4/c1-7(2)12-10(14)11-4-3-9(13)16-6-8-5-15-8/h7-8H,3-6H2,1-2H3,(H2,11,12,14)
InChIKeyJBNPCEMCSJLNLD-UHFFFAOYSA-N
XLogP0.03
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 3-(propan-2-ylcarbamoylamino)propanoate?
The IUPAC name of oxiran-2-ylmethyl 3-(propan-2-ylcarbamoylamino)propanoate (CID 59687562) is oxiran-2-ylmethyl 3-(propan-2-ylcarbamoylamino)propanoate.
What is the SMILES notation for oxiran-2-ylmethyl 3-(propan-2-ylcarbamoylamino)propanoate?
The canonical SMILES for oxiran-2-ylmethyl 3-(propan-2-ylcarbamoylamino)propanoate is CC(C)NC(=O)NCCC(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 3-(propan-2-ylcarbamoylamino)propanoate?
The InChIKey is JBNPCEMCSJLNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4/c1-7(2)12-10(14)11-4-3-9(13)16-6-8-5-15-8/h7-8H,3-6H2,1-2H3,(H2,11,12,14).
What are the key properties of oxiran-2-ylmethyl 3-(propan-2-ylcarbamoylamino)propanoate?
oxiran-2-ylmethyl 3-(propan-2-ylcarbamoylamino)propanoate has a molecular weight of 230.26 g/mol, XLogP of 0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 3-(propan-2-ylcarbamoylamino)propanoate is sourced from PubChem (CID 59687562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).