[(2S)-2-[[(E)-2-methyloctadec-2-enoyl]amino]propyl] acetate

C24H45NO3 — CID 11463588

IUPAC[(2S)-2-[[(E)-2-methyloctadec-2-enoyl]amino]propyl] acetate
SMILESCCCCCCCCCCCCCCC/C=C(\C)C(=O)N[C@@H](C)COC(C)=O
InChIInChI=1S/C24H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2)24(27)25-22(3)20-28-23(4)26/h19,22H,5-18,20H2,1-4H3,(H,25,27)/b21-19+/t22-/m0/s1
InChIKeyHMEVPMUFHLUBFU-KGAYOUTBSA-N
MW395.63 g/mol
LogP6.48
Rot. Bonds18

About [(2S)-2-[[(E)-2-methyloctadec-2-enoyl]amino]propyl] acetate

[(2S)-2-[[(E)-2-methyloctadec-2-enoyl]amino]propyl] acetate (PubChem CID 11463588) has the molecular formula C24H45NO3 and a molecular weight of 395.63 g/mol. Its IUPAC name is [(2S)-2-[[(E)-2-methyloctadec-2-enoyl]amino]propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[[(E)-2-methyloctadec-2-enoyl]amino]propyl] acetate
PubChem CID11463588
Molecular FormulaC24H45NO3
Molecular Weight395.63 g/mol
Exact Mass395.34
IUPAC Name[(2S)-2-[[(E)-2-methyloctadec-2-enoyl]amino]propyl] acetate
SMILESCCCCCCCCCCCCCCC/C=C(\C)C(=O)N[C@@H](C)COC(C)=O
InChIInChI=1S/C24H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2)24(27)25-22(3)20-28-23(4)26/h19,22H,5-18,20H2,1-4H3,(H,25,27)/b21-19+/t22-/m0/s1
InChIKeyHMEVPMUFHLUBFU-KGAYOUTBSA-N
XLogP6.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.63
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(E)-2-methyloctadec-2-enoyl]amino]propyl] acetate?
The IUPAC name of [(2S)-2-[[(E)-2-methyloctadec-2-enoyl]amino]propyl] acetate (CID 11463588) is [(2S)-2-[[(E)-2-methyloctadec-2-enoyl]amino]propyl] acetate.
What is the SMILES notation for [(2S)-2-[[(E)-2-methyloctadec-2-enoyl]amino]propyl] acetate?
The canonical SMILES for [(2S)-2-[[(E)-2-methyloctadec-2-enoyl]amino]propyl] acetate is CCCCCCCCCCCCCCC/C=C(\C)C(=O)N[C@@H](C)COC(C)=O.
What is the InChIKey of [(2S)-2-[[(E)-2-methyloctadec-2-enoyl]amino]propyl] acetate?
The InChIKey is HMEVPMUFHLUBFU-KGAYOUTBSA-N. The full InChI is InChI=1S/C24H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2)24(27)25-22(3)20-28-23(4)26/h19,22H,5-18,20H2,1-4H3,(H,25,27)/b21-19+/t22-/m0/s1.
What are the key properties of [(2S)-2-[[(E)-2-methyloctadec-2-enoyl]amino]propyl] acetate?
[(2S)-2-[[(E)-2-methyloctadec-2-enoyl]amino]propyl] acetate has a molecular weight of 395.63 g/mol, XLogP of 6.48, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(E)-2-methyloctadec-2-enoyl]amino]propyl] acetate is sourced from PubChem (CID 11463588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).