[(2R)-3-methoxy-2-[[(E)-2-methylhexadec-2-enoyl]amino]propyl] acetate

C23H43NO4 — CID 139589823

IUPAC[(2R)-3-methoxy-2-[[(E)-2-methylhexadec-2-enoyl]amino]propyl] acetate
SMILESCCCCCCCCCCCCC/C=C(\C)C(=O)N[C@H](COC)COC(C)=O
InChIInChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)23(26)24-22(18-27-4)19-28-21(3)25/h17,22H,5-16,18-19H2,1-4H3,(H,24,26)/b20-17+/t22-/m1/s1
InChIKeyFPCGSXVPELFJGR-YMQJMOIJSA-N
MW397.60 g/mol
LogP5.33
Rot. Bonds18

About [(2R)-3-methoxy-2-[[(E)-2-methylhexadec-2-enoyl]amino]propyl] acetate

[(2R)-3-methoxy-2-[[(E)-2-methylhexadec-2-enoyl]amino]propyl] acetate (PubChem CID 139589823) has the molecular formula C23H43NO4 and a molecular weight of 397.60 g/mol. Its IUPAC name is [(2R)-3-methoxy-2-[[(E)-2-methylhexadec-2-enoyl]amino]propyl] acetate.

Molecular Properties

Compound Name[(2R)-3-methoxy-2-[[(E)-2-methylhexadec-2-enoyl]amino]propyl] acetate
PubChem CID139589823
Molecular FormulaC23H43NO4
Molecular Weight397.60 g/mol
Exact Mass397.32
IUPAC Name[(2R)-3-methoxy-2-[[(E)-2-methylhexadec-2-enoyl]amino]propyl] acetate
SMILESCCCCCCCCCCCCC/C=C(\C)C(=O)N[C@H](COC)COC(C)=O
InChIInChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)23(26)24-22(18-27-4)19-28-21(3)25/h17,22H,5-16,18-19H2,1-4H3,(H,24,26)/b20-17+/t22-/m1/s1
InChIKeyFPCGSXVPELFJGR-YMQJMOIJSA-N
XLogP5.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(2R)-3-methoxy-2-[[(E)-2-methylhexadec-2-enoyl]amino]propyl] acetate?
The IUPAC name of [(2R)-3-methoxy-2-[[(E)-2-methylhexadec-2-enoyl]amino]propyl] acetate (CID 139589823) is [(2R)-3-methoxy-2-[[(E)-2-methylhexadec-2-enoyl]amino]propyl] acetate.
What is the SMILES notation for [(2R)-3-methoxy-2-[[(E)-2-methylhexadec-2-enoyl]amino]propyl] acetate?
The canonical SMILES for [(2R)-3-methoxy-2-[[(E)-2-methylhexadec-2-enoyl]amino]propyl] acetate is CCCCCCCCCCCCC/C=C(\C)C(=O)N[C@H](COC)COC(C)=O.
What is the InChIKey of [(2R)-3-methoxy-2-[[(E)-2-methylhexadec-2-enoyl]amino]propyl] acetate?
The InChIKey is FPCGSXVPELFJGR-YMQJMOIJSA-N. The full InChI is InChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)23(26)24-22(18-27-4)19-28-21(3)25/h17,22H,5-16,18-19H2,1-4H3,(H,24,26)/b20-17+/t22-/m1/s1.
What are the key properties of [(2R)-3-methoxy-2-[[(E)-2-methylhexadec-2-enoyl]amino]propyl] acetate?
[(2R)-3-methoxy-2-[[(E)-2-methylhexadec-2-enoyl]amino]propyl] acetate has a molecular weight of 397.60 g/mol, XLogP of 5.33, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-methoxy-2-[[(E)-2-methylhexadec-2-enoyl]amino]propyl] acetate is sourced from PubChem (CID 139589823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).