[(2R)-2-(octanoylamino)-2-phenylethyl] bis(2,2,2-trichloroethyl) phosphate

C20H28Cl6NO5P — CID 18339721

IUPAC[(2R)-2-(octanoylamino)-2-phenylethyl] bis(2,2,2-trichloroethyl) phosphate
SMILESCCCCCCCC(=O)N[C@@H](COP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C20H28Cl6NO5P/c1-2-3-4-5-9-12-18(28)27-17(16-10-7-6-8-11-16)13-30-33(29,31-14-19(21,22)23)32-15-20(24,25)26/h6-8,10-11,17H,2-5,9,12-15H2,1H3,(H,27,28)/t17-/m0/s1
InChIKeyGMZNUTXHCDXQOJ-KRWDZBQOSA-N
MW606.14 g/mol
LogP8.10
Rot. Bonds15

About [(2R)-2-(octanoylamino)-2-phenylethyl] bis(2,2,2-trichloroethyl) phosphate

[(2R)-2-(octanoylamino)-2-phenylethyl] bis(2,2,2-trichloroethyl) phosphate (PubChem CID 18339721) has the molecular formula C20H28Cl6NO5P and a molecular weight of 606.14 g/mol. Its IUPAC name is [(2R)-2-(octanoylamino)-2-phenylethyl] bis(2,2,2-trichloroethyl) phosphate.

Molecular Properties

Compound Name[(2R)-2-(octanoylamino)-2-phenylethyl] bis(2,2,2-trichloroethyl) phosphate
PubChem CID18339721
Molecular FormulaC20H28Cl6NO5P
Molecular Weight606.14 g/mol
Exact Mass602.98
IUPAC Name[(2R)-2-(octanoylamino)-2-phenylethyl] bis(2,2,2-trichloroethyl) phosphate
SMILESCCCCCCCC(=O)N[C@@H](COP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C20H28Cl6NO5P/c1-2-3-4-5-9-12-18(28)27-17(16-10-7-6-8-11-16)13-30-33(29,31-14-19(21,22)23)32-15-20(24,25)26/h6-8,10-11,17H,2-5,9,12-15H2,1H3,(H,27,28)/t17-/m0/s1
InChIKeyGMZNUTXHCDXQOJ-KRWDZBQOSA-N
XLogP8.10
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.14
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate
CID 11408727
N-(2-chloro-1-phenylethyl)octanamide
CID 113272309
dibenzyl [2-phenyl-2-(5-phenylpentanoylamino)ethyl] phosphate
CID 18378501
[(2R)-2-(6-methoxyhexanoylamino)-2-phenylethyl] dihydrogen phosphate
CID 18339793
N-(2-diethoxyphosphorylsulfanyl-1-phenylethyl)octanamide
CID 18378445
bis(2-isocyanoethyl) [(2R)-2-(octanoylamino)-2-phenylethyl] phosphite
CID 59924219
[2-(3-methoxyphenyl)-2-(octanoylamino)ethyl] dihydrogen phosphate
CID 10090720
[(2R)-2-(dodecanoylamino)-2-phenylethyl]carbamic acid
CID 67913525
ethane;[2-(octanoylamino)-2-pyridin-3-ylethyl] dihydrogen phosphate
CID 91028509
hydroxy-oxo-[2-phenyl-2-(tetradecanoylamino)ethyl]phosphanium
CID 57123775
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]tetradecanamide
CID 71684357

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(octanoylamino)-2-phenylethyl] bis(2,2,2-trichloroethyl) phosphate?
The IUPAC name of [(2R)-2-(octanoylamino)-2-phenylethyl] bis(2,2,2-trichloroethyl) phosphate (CID 18339721) is [(2R)-2-(octanoylamino)-2-phenylethyl] bis(2,2,2-trichloroethyl) phosphate.
What is the SMILES notation for [(2R)-2-(octanoylamino)-2-phenylethyl] bis(2,2,2-trichloroethyl) phosphate?
The canonical SMILES for [(2R)-2-(octanoylamino)-2-phenylethyl] bis(2,2,2-trichloroethyl) phosphate is CCCCCCCC(=O)N[C@@H](COP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)c1ccccc1.
What is the InChIKey of [(2R)-2-(octanoylamino)-2-phenylethyl] bis(2,2,2-trichloroethyl) phosphate?
The InChIKey is GMZNUTXHCDXQOJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28Cl6NO5P/c1-2-3-4-5-9-12-18(28)27-17(16-10-7-6-8-11-16)13-30-33(29,31-14-19(21,22)23)32-15-20(24,25)26/h6-8,10-11,17H,2-5,9,12-15H2,1H3,(H,27,28)/t17-/m0/s1.
What are the key properties of [(2R)-2-(octanoylamino)-2-phenylethyl] bis(2,2,2-trichloroethyl) phosphate?
[(2R)-2-(octanoylamino)-2-phenylethyl] bis(2,2,2-trichloroethyl) phosphate has a molecular weight of 606.14 g/mol, XLogP of 8.10, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(octanoylamino)-2-phenylethyl] bis(2,2,2-trichloroethyl) phosphate is sourced from PubChem (CID 18339721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).