ethyl (2S,3R,4S)-2-acetamido-4-fluoro-3-hydroxyoctadecanoate

C22H42FNO4 — CID 102050064

IUPACethyl (2S,3R,4S)-2-acetamido-4-fluoro-3-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCC[C@H](F)[C@H](O)[C@H](NC(C)=O)C(=O)OCC
InChIInChI=1S/C22H42FNO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19(23)21(26)20(24-18(3)25)22(27)28-5-2/h19-21,26H,4-17H2,1-3H3,(H,24,25)/t19-,20-,21-/m0/s1
InChIKeyRGQQMJLIWUSNQL-ACRUOGEOSA-N
MW403.58 g/mol
LogP4.84
Rot. Bonds18

About ethyl (2S,3R,4S)-2-acetamido-4-fluoro-3-hydroxyoctadecanoate

ethyl (2S,3R,4S)-2-acetamido-4-fluoro-3-hydroxyoctadecanoate (PubChem CID 102050064) has the molecular formula C22H42FNO4 and a molecular weight of 403.58 g/mol. Its IUPAC name is ethyl (2S,3R,4S)-2-acetamido-4-fluoro-3-hydroxyoctadecanoate.

Molecular Properties

Compound Nameethyl (2S,3R,4S)-2-acetamido-4-fluoro-3-hydroxyoctadecanoate
PubChem CID102050064
Molecular FormulaC22H42FNO4
Molecular Weight403.58 g/mol
Exact Mass403.31
IUPAC Nameethyl (2S,3R,4S)-2-acetamido-4-fluoro-3-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCC[C@H](F)[C@H](O)[C@H](NC(C)=O)C(=O)OCC
InChIInChI=1S/C22H42FNO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19(23)21(26)20(24-18(3)25)22(27)28-5-2/h19-21,26H,4-17H2,1-3H3,(H,24,25)/t19-,20-,21-/m0/s1
InChIKeyRGQQMJLIWUSNQL-ACRUOGEOSA-N
XLogP4.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.58
LogP ≤ 54.84
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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Related Compounds

ethyl (2R,3S,4R)-4-fluoro-3-hydroxy-2-(octanoylamino)octadecanoate
CID 102050071
phosphanyl 2-acetamidooctanoate
CID 174816873
2-O-ethyl 1-O,1-O-dimethyl 2-acetamidoethane-1,1,2-tricarboxylate
CID 134999943
methyl 2-acetamidooctanoate
CID 6429509
ethyl 2-acetamido-3-hydroxy-4-methylpent-4-enoate
CID 57117583
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
ethyl (2R)-2-fluoroheptanoate
CID 102068873
ethyl acetate;decakis(heptane)
CID 173339657
ethyl acetate;pentakis(heptane)
CID 173012961
dodecane;ethyl acetate
CID 173033257
ethyl (2R,3S,4R)-2-(hexadecanoylamino)-3-hydroxy-4-(methoxymethoxy)octadecanoate
CID 10556130
ethyl (2R,3S,4S)-2-(hexadecanoylamino)-3-hydroxy-4-(methoxymethoxy)octadecanoate
CID 10580001

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4S)-2-acetamido-4-fluoro-3-hydroxyoctadecanoate?
The IUPAC name of ethyl (2S,3R,4S)-2-acetamido-4-fluoro-3-hydroxyoctadecanoate (CID 102050064) is ethyl (2S,3R,4S)-2-acetamido-4-fluoro-3-hydroxyoctadecanoate.
What is the SMILES notation for ethyl (2S,3R,4S)-2-acetamido-4-fluoro-3-hydroxyoctadecanoate?
The canonical SMILES for ethyl (2S,3R,4S)-2-acetamido-4-fluoro-3-hydroxyoctadecanoate is CCCCCCCCCCCCCC[C@H](F)[C@H](O)[C@H](NC(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (2S,3R,4S)-2-acetamido-4-fluoro-3-hydroxyoctadecanoate?
The InChIKey is RGQQMJLIWUSNQL-ACRUOGEOSA-N. The full InChI is InChI=1S/C22H42FNO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19(23)21(26)20(24-18(3)25)22(27)28-5-2/h19-21,26H,4-17H2,1-3H3,(H,24,25)/t19-,20-,21-/m0/s1.
What are the key properties of ethyl (2S,3R,4S)-2-acetamido-4-fluoro-3-hydroxyoctadecanoate?
ethyl (2S,3R,4S)-2-acetamido-4-fluoro-3-hydroxyoctadecanoate has a molecular weight of 403.58 g/mol, XLogP of 4.84, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4S)-2-acetamido-4-fluoro-3-hydroxyoctadecanoate is sourced from PubChem (CID 102050064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).