[(2R)-3-(benzylamino)-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate

C28H49N2O5P — CID 58787914

IUPAC[(2R)-3-(benzylamino)-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CNCc1ccccc1)COP(=O)(O)O
InChIInChI=1S/C28H49N2O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28(31)30-27(25-35-36(32,33)34)24-29-23-26-20-17-16-18-21-26/h9-10,16-18,20-21,27,29H,2-8,11-15,19,22-25H2,1H3,(H,30,31)(H2,32,33,34)/b10-9-/t27-/m1/s1
InChIKeyLSQMZAVOBJNMIF-RKVKURJASA-N
MW524.68 g/mol
LogP6.41
Rot. Bonds23

About [(2R)-3-(benzylamino)-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate

[(2R)-3-(benzylamino)-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate (PubChem CID 58787914) has the molecular formula C28H49N2O5P and a molecular weight of 524.68 g/mol. Its IUPAC name is [(2R)-3-(benzylamino)-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-3-(benzylamino)-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate
PubChem CID58787914
Molecular FormulaC28H49N2O5P
Molecular Weight524.68 g/mol
Exact Mass524.34
IUPAC Name[(2R)-3-(benzylamino)-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CNCc1ccccc1)COP(=O)(O)O
InChIInChI=1S/C28H49N2O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28(31)30-27(25-35-36(32,33)34)24-29-23-26-20-17-16-18-21-26/h9-10,16-18,20-21,27,29H,2-8,11-15,19,22-25H2,1H3,(H,30,31)(H2,32,33,34)/b10-9-/t27-/m1/s1
InChIKeyLSQMZAVOBJNMIF-RKVKURJASA-N
XLogP6.41
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.68
LogP ≤ 56.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(octadec-9-enoylamino)-4-phenylbutyl] dihydrogen phosphate
CID 91053074
[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
[(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
[(2S)-2-(hexadecanoylamino)hexyl] dihydrogen phosphate
CID 10365691
[(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butyl] dihydrogen phosphate
CID 58787967
N-benzyldocos-13-enamide;hydrochloride
CID 173286408

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(benzylamino)-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate?
The IUPAC name of [(2R)-3-(benzylamino)-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate (CID 58787914) is [(2R)-3-(benzylamino)-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-3-(benzylamino)-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-3-(benzylamino)-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CNCc1ccccc1)COP(=O)(O)O.
What is the InChIKey of [(2R)-3-(benzylamino)-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate?
The InChIKey is LSQMZAVOBJNMIF-RKVKURJASA-N. The full InChI is InChI=1S/C28H49N2O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28(31)30-27(25-35-36(32,33)34)24-29-23-26-20-17-16-18-21-26/h9-10,16-18,20-21,27,29H,2-8,11-15,19,22-25H2,1H3,(H,30,31)(H2,32,33,34)/b10-9-/t27-/m1/s1.
What are the key properties of [(2R)-3-(benzylamino)-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate?
[(2R)-3-(benzylamino)-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate has a molecular weight of 524.68 g/mol, XLogP of 6.41, 23 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(benzylamino)-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate is sourced from PubChem (CID 58787914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).