[(2R)-2-(6-methoxyhexanoylamino)-2-phenylethyl] dihydrogen phosphate

C15H24NO6P — CID 18339793

IUPAC[(2R)-2-(6-methoxyhexanoylamino)-2-phenylethyl] dihydrogen phosphate
SMILESCOCCCCCC(=O)N[C@@H](COP(=O)(O)O)c1ccccc1
InChIInChI=1S/C15H24NO6P/c1-21-11-7-3-6-10-15(17)16-14(12-22-23(18,19)20)13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3,(H,16,17)(H2,18,19,20)/t14-/m0/s1
InChIKeyJSHAINAUIBADAK-AWEZNQCLSA-N
MW345.33 g/mol
LogP2.16
Rot. Bonds11

About [(2R)-2-(6-methoxyhexanoylamino)-2-phenylethyl] dihydrogen phosphate

[(2R)-2-(6-methoxyhexanoylamino)-2-phenylethyl] dihydrogen phosphate (PubChem CID 18339793) has the molecular formula C15H24NO6P and a molecular weight of 345.33 g/mol. Its IUPAC name is [(2R)-2-(6-methoxyhexanoylamino)-2-phenylethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-(6-methoxyhexanoylamino)-2-phenylethyl] dihydrogen phosphate
PubChem CID18339793
Molecular FormulaC15H24NO6P
Molecular Weight345.33 g/mol
Exact Mass345.13
IUPAC Name[(2R)-2-(6-methoxyhexanoylamino)-2-phenylethyl] dihydrogen phosphate
SMILESCOCCCCCC(=O)N[C@@H](COP(=O)(O)O)c1ccccc1
InChIInChI=1S/C15H24NO6P/c1-21-11-7-3-6-10-15(17)16-14(12-22-23(18,19)20)13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3,(H,16,17)(H2,18,19,20)/t14-/m0/s1
InChIKeyJSHAINAUIBADAK-AWEZNQCLSA-N
XLogP2.16
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

[(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate
CID 11408727
N-[(1S)-2-hydroxy-1-phenylethyl]-5-methoxypentanamide
CID 110001835
[2-(3-methoxyphenyl)-2-(octanoylamino)ethyl] dihydrogen phosphate
CID 10090720
ethane;[2-(octanoylamino)-2-pyridin-3-ylethyl] dihydrogen phosphate
CID 91028509
[2-(1,3-benzodioxol-5-yl)-2-(octanoylamino)ethyl] dihydrogen phosphate
CID 18378415
[(2R)-2-(octanoylamino)-2-phenylethyl] bis(2,2,2-trichloroethyl) phosphate
CID 18339721
[2-(hexylcarbamoylamino)-2-phenylethyl] dihydrogen phosphate
CID 18339910
dibenzyl [2-phenyl-2-(5-phenylpentanoylamino)ethyl] phosphate
CID 18378501
4-methoxy-N-(2,2,2-trifluoro-1-phenylethyl)butanamide
CID 122506545
3-(4-tert-butylphenyl)-3-(5-methoxypentanoylamino)propanoic acid
CID 119209901
3-(9-aminononanoylamino)-3-phenylpropanoic acid;methoxymethane
CID 160625754
N-(2-amino-2-phenylethyl)-5-methoxypentanamide;hydrochloride
CID 119528731

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(6-methoxyhexanoylamino)-2-phenylethyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-(6-methoxyhexanoylamino)-2-phenylethyl] dihydrogen phosphate (CID 18339793) is [(2R)-2-(6-methoxyhexanoylamino)-2-phenylethyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-(6-methoxyhexanoylamino)-2-phenylethyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-(6-methoxyhexanoylamino)-2-phenylethyl] dihydrogen phosphate is COCCCCCC(=O)N[C@@H](COP(=O)(O)O)c1ccccc1.
What is the InChIKey of [(2R)-2-(6-methoxyhexanoylamino)-2-phenylethyl] dihydrogen phosphate?
The InChIKey is JSHAINAUIBADAK-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H24NO6P/c1-21-11-7-3-6-10-15(17)16-14(12-22-23(18,19)20)13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3,(H,16,17)(H2,18,19,20)/t14-/m0/s1.
What are the key properties of [(2R)-2-(6-methoxyhexanoylamino)-2-phenylethyl] dihydrogen phosphate?
[(2R)-2-(6-methoxyhexanoylamino)-2-phenylethyl] dihydrogen phosphate has a molecular weight of 345.33 g/mol, XLogP of 2.16, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(6-methoxyhexanoylamino)-2-phenylethyl] dihydrogen phosphate is sourced from PubChem (CID 18339793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).