[(3R,4R)-1,1-difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid

C26H44F2NO5P — CID 101208903

IUPAC[(3R,4R)-1,1-difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H](CC(F)(F)P(=O)(O)O)[C@H](O)c1ccccc1
InChIInChI=1S/C26H44F2NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(30)29-23(21-26(27,28)35(32,33)34)25(31)22-18-15-14-16-19-22/h14-16,18-19,23,25,31H,2-13,17,20-21H2,1H3,(H,29,30)(H2,32,33,34)/t23-,25-/m1/s1
InChIKeyKQPGDBVGEXAZAW-ILBGXUMGSA-N
MW519.61 g/mol
LogP6.85
Rot. Bonds20

About [(3R,4R)-1,1-difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid

[(3R,4R)-1,1-difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid (PubChem CID 101208903) has the molecular formula C26H44F2NO5P and a molecular weight of 519.61 g/mol. Its IUPAC name is [(3R,4R)-1,1-difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid.

Molecular Properties

Compound Name[(3R,4R)-1,1-difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid
PubChem CID101208903
Molecular FormulaC26H44F2NO5P
Molecular Weight519.61 g/mol
Exact Mass519.29
IUPAC Name[(3R,4R)-1,1-difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H](CC(F)(F)P(=O)(O)O)[C@H](O)c1ccccc1
InChIInChI=1S/C26H44F2NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(30)29-23(21-26(27,28)35(32,33)34)25(31)22-18-15-14-16-19-22/h14-16,18-19,23,25,31H,2-13,17,20-21H2,1H3,(H,29,30)(H2,32,33,34)/t23-,25-/m1/s1
InChIKeyKQPGDBVGEXAZAW-ILBGXUMGSA-N
XLogP6.85
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 56.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]tetradecanamide
CID 71684357
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]octanamide
CID 101078871
N-[(1R)-1-hydroxy-3-morpholin-4-yl-1-phenylpropan-2-yl]decanamide;hydrochloride
CID 11957677
N-[(1S,2S)-1-hydroxy-3-morpholin-4-yl-1-phenylpropan-2-yl]hexadecanamide;hydrochloride
CID 133124946
N-[3-(4-formylpiperazin-1-yl)-1-hydroxy-1-phenylpropan-2-yl]decanamide
CID 54327044
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
ethane;[1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate
CID 91392818
N-[(1R,2R)-1-hydroxy-1-(4-phenylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide
CID 59530793
N-(2-chloro-1-phenylethyl)octanamide
CID 113272309
disodium;[(1R,2R)-3-hydroxy-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate
CID 59924163
[(2R)-2-(dodecanoylamino)-2-phenylethyl]carbamic acid
CID 67913525

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1,1-difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid?
The IUPAC name of [(3R,4R)-1,1-difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid (CID 101208903) is [(3R,4R)-1,1-difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid.
What is the SMILES notation for [(3R,4R)-1,1-difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid?
The canonical SMILES for [(3R,4R)-1,1-difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid is CCCCCCCCCCCCCCCC(=O)N[C@H](CC(F)(F)P(=O)(O)O)[C@H](O)c1ccccc1.
What is the InChIKey of [(3R,4R)-1,1-difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid?
The InChIKey is KQPGDBVGEXAZAW-ILBGXUMGSA-N. The full InChI is InChI=1S/C26H44F2NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(30)29-23(21-26(27,28)35(32,33)34)25(31)22-18-15-14-16-19-22/h14-16,18-19,23,25,31H,2-13,17,20-21H2,1H3,(H,29,30)(H2,32,33,34)/t23-,25-/m1/s1.
What are the key properties of [(3R,4R)-1,1-difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid?
[(3R,4R)-1,1-difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid has a molecular weight of 519.61 g/mol, XLogP of 6.85, 20 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1,1-difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid is sourced from PubChem (CID 101208903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).