[(2R)-2-(hexadecanoylamino)-4-methylpentyl] dihydrogen phosphate

C22H46NO5P — CID 15667289

IUPAC[(2R)-2-(hexadecanoylamino)-4-methylpentyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)CC(C)C
InChIInChI=1S/C22H46NO5P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)23-21(18-20(2)3)19-28-29(25,26)27/h20-21H,4-19H2,1-3H3,(H,23,24)(H2,25,26,27)/t21-/m1/s1
InChIKeyYKMRNEVICNBFHK-OAQYLSRUSA-N
MW435.59 g/mol
LogP6.11
Rot. Bonds20

About [(2R)-2-(hexadecanoylamino)-4-methylpentyl] dihydrogen phosphate

[(2R)-2-(hexadecanoylamino)-4-methylpentyl] dihydrogen phosphate (PubChem CID 15667289) has the molecular formula C22H46NO5P and a molecular weight of 435.59 g/mol. Its IUPAC name is [(2R)-2-(hexadecanoylamino)-4-methylpentyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-(hexadecanoylamino)-4-methylpentyl] dihydrogen phosphate
PubChem CID15667289
Molecular FormulaC22H46NO5P
Molecular Weight435.59 g/mol
Exact Mass435.31
IUPAC Name[(2R)-2-(hexadecanoylamino)-4-methylpentyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)CC(C)C
InChIInChI=1S/C22H46NO5P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)23-21(18-20(2)3)19-28-29(25,26)27/h20-21H,4-19H2,1-3H3,(H,23,24)(H2,25,26,27)/t21-/m1/s1
InChIKeyYKMRNEVICNBFHK-OAQYLSRUSA-N
XLogP6.11
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 56.11
H-Bond Donors ≤ 53
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

[(2S)-2-(hexadecanoylamino)hexyl] dihydrogen phosphate
CID 10365691
2-[[(2R)-2-(hexadecanoylamino)-4-methylpentoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 15667277
[(2S)-2-(octadecanoylamino)-3-phosphonooxypropyl] butanoate
CID 10673211
[(2R)-3-hydroxy-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
CID 90893496
[(2R)-3-amino-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
CID 90790864
[2-(dodecanoylamino)-3-oxohexyl] dihydrogen phosphate
CID 157485979
[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]pent-4-ynyl] dihydrogen phosphate
CID 11407751
[(2R)-2-[[(Z)-octadec-9-enoyl]amino]pent-4-ynyl] dihydrogen phosphate
CID 58787935
(3R)-3-(decanoylamino)-5-methylhexanoic acid
CID 10380017
[(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butyl] dihydrogen phosphate
CID 58787967
[(2S,3R)-2-(hexacosanoylamino)-3-hydroxytetradecyl] dihydrogen phosphate
CID 134737725
[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)nonadecyl] dihydrogen phosphate
CID 134748252

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(hexadecanoylamino)-4-methylpentyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-(hexadecanoylamino)-4-methylpentyl] dihydrogen phosphate (CID 15667289) is [(2R)-2-(hexadecanoylamino)-4-methylpentyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-(hexadecanoylamino)-4-methylpentyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-(hexadecanoylamino)-4-methylpentyl] dihydrogen phosphate is CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)CC(C)C.
What is the InChIKey of [(2R)-2-(hexadecanoylamino)-4-methylpentyl] dihydrogen phosphate?
The InChIKey is YKMRNEVICNBFHK-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H46NO5P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)23-21(18-20(2)3)19-28-29(25,26)27/h20-21H,4-19H2,1-3H3,(H,23,24)(H2,25,26,27)/t21-/m1/s1.
What are the key properties of [(2R)-2-(hexadecanoylamino)-4-methylpentyl] dihydrogen phosphate?
[(2R)-2-(hexadecanoylamino)-4-methylpentyl] dihydrogen phosphate has a molecular weight of 435.59 g/mol, XLogP of 6.11, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(hexadecanoylamino)-4-methylpentyl] dihydrogen phosphate is sourced from PubChem (CID 15667289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).