[(2S)-3-methoxy-2-[[(E,7S)-7-methoxyicos-4-enoyl]amino]propyl] acetate

C27H51NO5 — CID 10838071

IUPAC[(2S)-3-methoxy-2-[[(E,7S)-7-methoxyicos-4-enoyl]amino]propyl] acetate
SMILESCCCCCCCCCCCCC[C@@H](C/C=C/CCC(=O)N[C@@H](COC)COC(C)=O)OC
InChIInChI=1S/C27H51NO5/c1-5-6-7-8-9-10-11-12-13-14-16-19-26(32-4)20-17-15-18-21-27(30)28-25(22-31-3)23-33-24(2)29/h15,17,25-26H,5-14,16,18-23H2,1-4H3,(H,28,30)/b17-15+/t25-,26-/m0/s1
InChIKeyWFKUSCKQTNNIKL-UMJAWYJHSA-N
MW469.71 g/mol
LogP6.12
Rot. Bonds23

About [(2S)-3-methoxy-2-[[(E,7S)-7-methoxyicos-4-enoyl]amino]propyl] acetate

[(2S)-3-methoxy-2-[[(E,7S)-7-methoxyicos-4-enoyl]amino]propyl] acetate (PubChem CID 10838071) has the molecular formula C27H51NO5 and a molecular weight of 469.71 g/mol. Its IUPAC name is [(2S)-3-methoxy-2-[[(E,7S)-7-methoxyicos-4-enoyl]amino]propyl] acetate.

Molecular Properties

Compound Name[(2S)-3-methoxy-2-[[(E,7S)-7-methoxyicos-4-enoyl]amino]propyl] acetate
PubChem CID10838071
Molecular FormulaC27H51NO5
Molecular Weight469.71 g/mol
Exact Mass469.38
IUPAC Name[(2S)-3-methoxy-2-[[(E,7S)-7-methoxyicos-4-enoyl]amino]propyl] acetate
SMILESCCCCCCCCCCCCC[C@@H](C/C=C/CCC(=O)N[C@@H](COC)COC(C)=O)OC
InChIInChI=1S/C27H51NO5/c1-5-6-7-8-9-10-11-12-13-14-16-19-26(32-4)20-17-15-18-21-27(30)28-25(22-31-3)23-33-24(2)29/h15,17,25-26H,5-14,16,18-23H2,1-4H3,(H,28,30)/b17-15+/t25-,26-/m0/s1
InChIKeyWFKUSCKQTNNIKL-UMJAWYJHSA-N
XLogP6.12
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.71
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methoxy-2-[[(E,7S)-7-methoxyicos-4-enoyl]amino]propyl] acetate?
The IUPAC name of [(2S)-3-methoxy-2-[[(E,7S)-7-methoxyicos-4-enoyl]amino]propyl] acetate (CID 10838071) is [(2S)-3-methoxy-2-[[(E,7S)-7-methoxyicos-4-enoyl]amino]propyl] acetate.
What is the SMILES notation for [(2S)-3-methoxy-2-[[(E,7S)-7-methoxyicos-4-enoyl]amino]propyl] acetate?
The canonical SMILES for [(2S)-3-methoxy-2-[[(E,7S)-7-methoxyicos-4-enoyl]amino]propyl] acetate is CCCCCCCCCCCCC[C@@H](C/C=C/CCC(=O)N[C@@H](COC)COC(C)=O)OC.
What is the InChIKey of [(2S)-3-methoxy-2-[[(E,7S)-7-methoxyicos-4-enoyl]amino]propyl] acetate?
The InChIKey is WFKUSCKQTNNIKL-UMJAWYJHSA-N. The full InChI is InChI=1S/C27H51NO5/c1-5-6-7-8-9-10-11-12-13-14-16-19-26(32-4)20-17-15-18-21-27(30)28-25(22-31-3)23-33-24(2)29/h15,17,25-26H,5-14,16,18-23H2,1-4H3,(H,28,30)/b17-15+/t25-,26-/m0/s1.
What are the key properties of [(2S)-3-methoxy-2-[[(E,7S)-7-methoxyicos-4-enoyl]amino]propyl] acetate?
[(2S)-3-methoxy-2-[[(E,7S)-7-methoxyicos-4-enoyl]amino]propyl] acetate has a molecular weight of 469.71 g/mol, XLogP of 6.12, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methoxy-2-[[(E,7S)-7-methoxyicos-4-enoyl]amino]propyl] acetate is sourced from PubChem (CID 10838071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).