[(2S,3R)-2-acetamido-3-hydroxyoctadecyl] acetate

C22H43NO4 — CID 45101393

IUPAC[(2S,3R)-2-acetamido-3-hydroxyoctadecyl] acetate
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](COC(C)=O)NC(C)=O
InChIInChI=1S/C22H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)21(23-19(2)24)18-27-20(3)25/h21-22,26H,4-18H2,1-3H3,(H,23,24)/t21-,22+/m0/s1
InChIKeyIJUQYYAQRYPAMG-FCHUYYIVSA-N
MW385.59 g/mol
LogP4.90
Rot. Bonds18

About [(2S,3R)-2-acetamido-3-hydroxyoctadecyl] acetate

[(2S,3R)-2-acetamido-3-hydroxyoctadecyl] acetate (PubChem CID 45101393) has the molecular formula C22H43NO4 and a molecular weight of 385.59 g/mol. Its IUPAC name is [(2S,3R)-2-acetamido-3-hydroxyoctadecyl] acetate.

Molecular Properties

Compound Name[(2S,3R)-2-acetamido-3-hydroxyoctadecyl] acetate
PubChem CID45101393
Molecular FormulaC22H43NO4
Molecular Weight385.59 g/mol
Exact Mass385.32
IUPAC Name[(2S,3R)-2-acetamido-3-hydroxyoctadecyl] acetate
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](COC(C)=O)NC(C)=O
InChIInChI=1S/C22H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)21(23-19(2)24)18-27-20(3)25/h21-22,26H,4-18H2,1-3H3,(H,23,24)/t21-,22+/m0/s1
InChIKeyIJUQYYAQRYPAMG-FCHUYYIVSA-N
XLogP4.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.59
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-acetamido-3-hydroxyoctadecyl] acetate?
The IUPAC name of [(2S,3R)-2-acetamido-3-hydroxyoctadecyl] acetate (CID 45101393) is [(2S,3R)-2-acetamido-3-hydroxyoctadecyl] acetate.
What is the SMILES notation for [(2S,3R)-2-acetamido-3-hydroxyoctadecyl] acetate?
The canonical SMILES for [(2S,3R)-2-acetamido-3-hydroxyoctadecyl] acetate is CCCCCCCCCCCCCCC[C@@H](O)[C@H](COC(C)=O)NC(C)=O.
What is the InChIKey of [(2S,3R)-2-acetamido-3-hydroxyoctadecyl] acetate?
The InChIKey is IJUQYYAQRYPAMG-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)21(23-19(2)24)18-27-20(3)25/h21-22,26H,4-18H2,1-3H3,(H,23,24)/t21-,22+/m0/s1.
What are the key properties of [(2S,3R)-2-acetamido-3-hydroxyoctadecyl] acetate?
[(2S,3R)-2-acetamido-3-hydroxyoctadecyl] acetate has a molecular weight of 385.59 g/mol, XLogP of 4.90, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-acetamido-3-hydroxyoctadecyl] acetate is sourced from PubChem (CID 45101393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).