[(2R)-2-(octadec-9-enoylamino)-4-phenylbutyl] dihydrogen phosphate

C28H48NO5P — CID 91053074

IUPAC[(2R)-2-(octadec-9-enoylamino)-4-phenylbutyl] dihydrogen phosphate
SMILESCCCCCCCCC=CCCCCCCCC(=O)N[C@H](CCc1ccccc1)COP(=O)(O)O
InChIInChI=1S/C28H48NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28(30)29-27(25-34-35(31,32)33)24-23-26-20-17-16-18-21-26/h9-10,16-18,20-21,27H,2-8,11-15,19,22-25H2,1H3,(H,29,30)(H2,31,32,33)/t27-/m1/s1
InChIKeyIFUFEUFWINXXQD-HHHXNRCGSA-N
MW509.67 g/mol
LogP7.25
Rot. Bonds22

About [(2R)-2-(octadec-9-enoylamino)-4-phenylbutyl] dihydrogen phosphate

[(2R)-2-(octadec-9-enoylamino)-4-phenylbutyl] dihydrogen phosphate (PubChem CID 91053074) has the molecular formula C28H48NO5P and a molecular weight of 509.67 g/mol. Its IUPAC name is [(2R)-2-(octadec-9-enoylamino)-4-phenylbutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-(octadec-9-enoylamino)-4-phenylbutyl] dihydrogen phosphate
PubChem CID91053074
Molecular FormulaC28H48NO5P
Molecular Weight509.67 g/mol
Exact Mass509.33
IUPAC Name[(2R)-2-(octadec-9-enoylamino)-4-phenylbutyl] dihydrogen phosphate
SMILESCCCCCCCCC=CCCCCCCCC(=O)N[C@H](CCc1ccccc1)COP(=O)(O)O
InChIInChI=1S/C28H48NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28(30)29-27(25-34-35(31,32)33)24-23-26-20-17-16-18-21-26/h9-10,16-18,20-21,27H,2-8,11-15,19,22-25H2,1H3,(H,29,30)(H2,31,32,33)/t27-/m1/s1
InChIKeyIFUFEUFWINXXQD-HHHXNRCGSA-N
XLogP7.25
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.67
LogP ≤ 57.25
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)-3-(benzylamino)-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate
CID 58787914
[2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate
CID 58787948
[(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate
CID 11527042
[(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate
CID 11408727
[(2R)-3-hydroxy-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
CID 90893496
[(2R)-3-amino-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
CID 90790864
[(2S)-2-(hexadecanoylamino)hexyl] dihydrogen phosphate
CID 10365691
[(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
methyl (2S)-2-(octadec-9-enoylamino)-3-phosphonooxypropanoate
CID 91139897
N-[(2S)-4-phenylbutan-2-yl]decanamide
CID 98131356
[(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butyl] dihydrogen phosphate
CID 58787967

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(octadec-9-enoylamino)-4-phenylbutyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-(octadec-9-enoylamino)-4-phenylbutyl] dihydrogen phosphate (CID 91053074) is [(2R)-2-(octadec-9-enoylamino)-4-phenylbutyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-(octadec-9-enoylamino)-4-phenylbutyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-(octadec-9-enoylamino)-4-phenylbutyl] dihydrogen phosphate is CCCCCCCCC=CCCCCCCCC(=O)N[C@H](CCc1ccccc1)COP(=O)(O)O.
What is the InChIKey of [(2R)-2-(octadec-9-enoylamino)-4-phenylbutyl] dihydrogen phosphate?
The InChIKey is IFUFEUFWINXXQD-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H48NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28(30)29-27(25-34-35(31,32)33)24-23-26-20-17-16-18-21-26/h9-10,16-18,20-21,27H,2-8,11-15,19,22-25H2,1H3,(H,29,30)(H2,31,32,33)/t27-/m1/s1.
What are the key properties of [(2R)-2-(octadec-9-enoylamino)-4-phenylbutyl] dihydrogen phosphate?
[(2R)-2-(octadec-9-enoylamino)-4-phenylbutyl] dihydrogen phosphate has a molecular weight of 509.67 g/mol, XLogP of 7.25, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(octadec-9-enoylamino)-4-phenylbutyl] dihydrogen phosphate is sourced from PubChem (CID 91053074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).