ethyl (2R,3S,4R)-4-fluoro-3-hydroxy-2-(octanoylamino)octadecanoate

C28H54FNO4 — CID 102050071

IUPACethyl (2R,3S,4R)-4-fluoro-3-hydroxy-2-(octanoylamino)octadecanoate
SMILESCCCCCCCCCCCCCC[C@@H](F)[C@@H](O)[C@@H](NC(=O)CCCCCCC)C(=O)OCC
InChIInChI=1S/C28H54FNO4/c1-4-7-9-11-12-13-14-15-16-17-19-20-22-24(29)27(32)26(28(33)34-6-3)30-25(31)23-21-18-10-8-5-2/h24,26-27,32H,4-23H2,1-3H3,(H,30,31)/t24-,26-,27-/m1/s1
InChIKeyCTQFDCGMATWHOM-ZRJLEYOISA-N
MW487.74 g/mol
LogP7.18
Rot. Bonds24

About ethyl (2R,3S,4R)-4-fluoro-3-hydroxy-2-(octanoylamino)octadecanoate

ethyl (2R,3S,4R)-4-fluoro-3-hydroxy-2-(octanoylamino)octadecanoate (PubChem CID 102050071) has the molecular formula C28H54FNO4 and a molecular weight of 487.74 g/mol. Its IUPAC name is ethyl (2R,3S,4R)-4-fluoro-3-hydroxy-2-(octanoylamino)octadecanoate.

Molecular Properties

Compound Nameethyl (2R,3S,4R)-4-fluoro-3-hydroxy-2-(octanoylamino)octadecanoate
PubChem CID102050071
Molecular FormulaC28H54FNO4
Molecular Weight487.74 g/mol
Exact Mass487.40
IUPAC Nameethyl (2R,3S,4R)-4-fluoro-3-hydroxy-2-(octanoylamino)octadecanoate
SMILESCCCCCCCCCCCCCC[C@@H](F)[C@@H](O)[C@@H](NC(=O)CCCCCCC)C(=O)OCC
InChIInChI=1S/C28H54FNO4/c1-4-7-9-11-12-13-14-15-16-17-19-20-22-24(29)27(32)26(28(33)34-6-3)30-25(31)23-21-18-10-8-5-2/h24,26-27,32H,4-23H2,1-3H3,(H,30,31)/t24-,26-,27-/m1/s1
InChIKeyCTQFDCGMATWHOM-ZRJLEYOISA-N
XLogP7.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.74
LogP ≤ 57.18
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 (2S,3R,4S)-2-acetamido-4-fluoro-3-hydroxyoctadecanoate
CID 102050064
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
ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate
CID 87749566
N-(1-hydroxybutyl)decanamide
CID 87762139
N-octadecan-2-ylhexadecanamide
CID 87600664
N-heptan-2-yldodecanamide
CID 3484810
N-(6-aminohexan-2-yl)octanamide
CID 123172105
8-amino-N-[1-(8-aminooctanoylamino)octyl]octanamide
CID 18787747
diethyl 2-(hexadecanoylamino)butanedioate
CID 22610319
methyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764114
methyl 6-amino-2-(tridecanoylamino)hexanoate
CID 19368986

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,4R)-4-fluoro-3-hydroxy-2-(octanoylamino)octadecanoate?
The IUPAC name of ethyl (2R,3S,4R)-4-fluoro-3-hydroxy-2-(octanoylamino)octadecanoate (CID 102050071) is ethyl (2R,3S,4R)-4-fluoro-3-hydroxy-2-(octanoylamino)octadecanoate.
What is the SMILES notation for ethyl (2R,3S,4R)-4-fluoro-3-hydroxy-2-(octanoylamino)octadecanoate?
The canonical SMILES for ethyl (2R,3S,4R)-4-fluoro-3-hydroxy-2-(octanoylamino)octadecanoate is CCCCCCCCCCCCCC[C@@H](F)[C@@H](O)[C@@H](NC(=O)CCCCCCC)C(=O)OCC.
What is the InChIKey of ethyl (2R,3S,4R)-4-fluoro-3-hydroxy-2-(octanoylamino)octadecanoate?
The InChIKey is CTQFDCGMATWHOM-ZRJLEYOISA-N. The full InChI is InChI=1S/C28H54FNO4/c1-4-7-9-11-12-13-14-15-16-17-19-20-22-24(29)27(32)26(28(33)34-6-3)30-25(31)23-21-18-10-8-5-2/h24,26-27,32H,4-23H2,1-3H3,(H,30,31)/t24-,26-,27-/m1/s1.
What are the key properties of ethyl (2R,3S,4R)-4-fluoro-3-hydroxy-2-(octanoylamino)octadecanoate?
ethyl (2R,3S,4R)-4-fluoro-3-hydroxy-2-(octanoylamino)octadecanoate has a molecular weight of 487.74 g/mol, XLogP of 7.18, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,4R)-4-fluoro-3-hydroxy-2-(octanoylamino)octadecanoate is sourced from PubChem (CID 102050071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).