[(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate

C25H42NO5P — CID 11408727

IUPAC[(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCC(=O)N[C@H](COP(=O)(O)O)c1ccccc1
InChIInChI=1S/C25H42NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25(27)26-24(22-31-32(28,29)30)23-19-16-15-17-20-23/h9-10,15-17,19-20,24H,2-8,11-14,18,21-22H2,1H3,(H,26,27)(H2,28,29,30)/b10-9-/t24-/m1/s1
InChIKeyKIJYPFMZQWBHOY-OPSAWKISSA-N
MW467.59 g/mol
LogP6.60
Rot. Bonds19

About [(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate

[(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate (PubChem CID 11408727) has the molecular formula C25H42NO5P and a molecular weight of 467.59 g/mol. Its IUPAC name is [(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate
PubChem CID11408727
Molecular FormulaC25H42NO5P
Molecular Weight467.59 g/mol
Exact Mass467.28
IUPAC Name[(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCC(=O)N[C@H](COP(=O)(O)O)c1ccccc1
InChIInChI=1S/C25H42NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25(27)26-24(22-31-32(28,29)30)23-19-16-15-17-20-23/h9-10,15-17,19-20,24H,2-8,11-14,18,21-22H2,1H3,(H,26,27)(H2,28,29,30)/b10-9-/t24-/m1/s1
InChIKeyKIJYPFMZQWBHOY-OPSAWKISSA-N
XLogP6.60
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-(6-methoxyhexanoylamino)-2-phenylethyl] dihydrogen phosphate
CID 18339793
[(2R)-2-(octadec-9-enoylamino)-4-phenylbutyl] dihydrogen phosphate
CID 91053074
[2-(3-methoxyphenyl)-2-(octanoylamino)ethyl] dihydrogen phosphate
CID 10090720
ethane;[2-(octanoylamino)-2-pyridin-3-ylethyl] dihydrogen phosphate
CID 91028509
[2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate
CID 58787948
[(2R)-3-(benzylamino)-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate
CID 58787914
[(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate
CID 11527042
[(2R)-2-(octanoylamino)-2-phenylethyl] bis(2,2,2-trichloroethyl) phosphate
CID 18339721
[2-(hexylcarbamoylamino)-2-phenylethyl] dihydrogen phosphate
CID 18339910
methyl (2S)-2-(octadec-9-enoylamino)-3-phosphonooxypropanoate
CID 91139897
[2-(1,3-benzodioxol-5-yl)-2-(octanoylamino)ethyl] dihydrogen phosphate
CID 18378415
[(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butyl] dihydrogen phosphate
CID 58787967

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate (CID 11408727) is [(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate is CCCCCCCC/C=C\CCCCCCC(=O)N[C@H](COP(=O)(O)O)c1ccccc1.
What is the InChIKey of [(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate?
The InChIKey is KIJYPFMZQWBHOY-OPSAWKISSA-N. The full InChI is InChI=1S/C25H42NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25(27)26-24(22-31-32(28,29)30)23-19-16-15-17-20-23/h9-10,15-17,19-20,24H,2-8,11-14,18,21-22H2,1H3,(H,26,27)(H2,28,29,30)/b10-9-/t24-/m1/s1.
What are the key properties of [(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate?
[(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate has a molecular weight of 467.59 g/mol, XLogP of 6.60, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate is sourced from PubChem (CID 11408727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).