cyanomethyl (2S)-2-[[(2E)-2,5-dimethylhexa-2,4-dienoxy]carbonylamino]propanoate

C14H20N2O4 — CID 135300638

IUPACcyanomethyl (2S)-2-[[(2E)-2,5-dimethylhexa-2,4-dienoxy]carbonylamino]propanoate
SMILESCC(C)=C/C=C(\C)COC(=O)N[C@@H](C)C(=O)OCC#N
InChIInChI=1S/C14H20N2O4/c1-10(2)5-6-11(3)9-20-14(18)16-12(4)13(17)19-8-7-15/h5-6,12H,8-9H2,1-4H3,(H,16,18)/b11-6+/t12-/m0/s1
InChIKeyLZODULCAKXTPEM-BCMYLCSRSA-N
MW280.32 g/mol
LogP2.08
Rot. Bonds6

About cyanomethyl (2S)-2-[[(2E)-2,5-dimethylhexa-2,4-dienoxy]carbonylamino]propanoate

cyanomethyl (2S)-2-[[(2E)-2,5-dimethylhexa-2,4-dienoxy]carbonylamino]propanoate (PubChem CID 135300638) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is cyanomethyl (2S)-2-[[(2E)-2,5-dimethylhexa-2,4-dienoxy]carbonylamino]propanoate.

Molecular Properties

Compound Namecyanomethyl (2S)-2-[[(2E)-2,5-dimethylhexa-2,4-dienoxy]carbonylamino]propanoate
PubChem CID135300638
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namecyanomethyl (2S)-2-[[(2E)-2,5-dimethylhexa-2,4-dienoxy]carbonylamino]propanoate
SMILESCC(C)=C/C=C(\C)COC(=O)N[C@@H](C)C(=O)OCC#N
InChIInChI=1S/C14H20N2O4/c1-10(2)5-6-11(3)9-20-14(18)16-12(4)13(17)19-8-7-15/h5-6,12H,8-9H2,1-4H3,(H,16,18)/b11-6+/t12-/m0/s1
InChIKeyLZODULCAKXTPEM-BCMYLCSRSA-N
XLogP2.08
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl (2S)-2-[[(2E)-2,5-dimethylhexa-2,4-dienoxy]carbonylamino]propanoate?
The IUPAC name of cyanomethyl (2S)-2-[[(2E)-2,5-dimethylhexa-2,4-dienoxy]carbonylamino]propanoate (CID 135300638) is cyanomethyl (2S)-2-[[(2E)-2,5-dimethylhexa-2,4-dienoxy]carbonylamino]propanoate.
What is the SMILES notation for cyanomethyl (2S)-2-[[(2E)-2,5-dimethylhexa-2,4-dienoxy]carbonylamino]propanoate?
The canonical SMILES for cyanomethyl (2S)-2-[[(2E)-2,5-dimethylhexa-2,4-dienoxy]carbonylamino]propanoate is CC(C)=C/C=C(\C)COC(=O)N[C@@H](C)C(=O)OCC#N.
What is the InChIKey of cyanomethyl (2S)-2-[[(2E)-2,5-dimethylhexa-2,4-dienoxy]carbonylamino]propanoate?
The InChIKey is LZODULCAKXTPEM-BCMYLCSRSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-10(2)5-6-11(3)9-20-14(18)16-12(4)13(17)19-8-7-15/h5-6,12H,8-9H2,1-4H3,(H,16,18)/b11-6+/t12-/m0/s1.
What are the key properties of cyanomethyl (2S)-2-[[(2E)-2,5-dimethylhexa-2,4-dienoxy]carbonylamino]propanoate?
cyanomethyl (2S)-2-[[(2E)-2,5-dimethylhexa-2,4-dienoxy]carbonylamino]propanoate has a molecular weight of 280.32 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (2S)-2-[[(2E)-2,5-dimethylhexa-2,4-dienoxy]carbonylamino]propanoate is sourced from PubChem (CID 135300638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).