[(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] hydrogen phosphate

C33H50N2O6P- — CID 171321035

IUPAC[(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] hydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)([O-])O)Cc1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C33H51N2O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-33(36)35-31(28-41-42(37,38)39)26-29-21-23-32(24-22-29)40-27-30-19-17-18-25-34-30/h9-10,17-19,21-25,31H,2-8,11-16,20,26-28H2,1H3,(H,35,36)(H2,37,38,39)/p-1/b10-9-/t31-/m0/s1
InChIKeyXHZMTTZICDAOHN-KKUMVYOXSA-M
MW601.75 g/mol
LogP7.20
Rot. Bonds24

About [(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] hydrogen phosphate

[(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] hydrogen phosphate (PubChem CID 171321035) has the molecular formula C33H50N2O6P- and a molecular weight of 601.75 g/mol. Its IUPAC name is [(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] hydrogen phosphate
PubChem CID171321035
Molecular FormulaC33H50N2O6P-
Molecular Weight601.75 g/mol
Exact Mass601.34
IUPAC Name[(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] hydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)([O-])O)Cc1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C33H51N2O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-33(36)35-31(28-41-42(37,38)39)26-29-21-23-32(24-22-29)40-27-30-19-17-18-25-34-30/h9-10,17-19,21-25,31H,2-8,11-16,20,26-28H2,1H3,(H,35,36)(H2,37,38,39)/p-1/b10-9-/t31-/m0/s1
InChIKeyXHZMTTZICDAOHN-KKUMVYOXSA-M
XLogP7.20
TPSA120.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[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
[(2R)-2-(octadecanoylamino)-3-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]propyl] dihydrogen phosphate
CID 90665720
[(2R)-3-(4-iodophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propyl] phosphate
CID 58787917
(Z)-N-[(2S)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-phosphonatopropan-2-yl]octadec-9-enamide
CID 58788007
[(2R)-2-(octadec-9-enoylamino)-4-phenylbutyl] dihydrogen phosphate
CID 91053074
[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-phenylphenyl)propyl]phosphonic acid
CID 11376163
[(2R)-3-(benzylamino)-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate
CID 58787914
[(2S)-3-(4-chlorophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium
CID 70841417
[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-iodophenyl)propyl]phosphonic acid
CID 11342338
[(2R)-3-hydroxy-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
CID 90893496
[(2R)-3-amino-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
CID 90790864

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] hydrogen phosphate?
The IUPAC name of [(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] hydrogen phosphate (CID 171321035) is [(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] hydrogen phosphate.
What is the SMILES notation for [(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] hydrogen phosphate?
The canonical SMILES for [(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] hydrogen phosphate is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)([O-])O)Cc1ccc(OCc2ccccn2)cc1.
What is the InChIKey of [(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] hydrogen phosphate?
The InChIKey is XHZMTTZICDAOHN-KKUMVYOXSA-M. The full InChI is InChI=1S/C33H51N2O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-33(36)35-31(28-41-42(37,38)39)26-29-21-23-32(24-22-29)40-27-30-19-17-18-25-34-30/h9-10,17-19,21-25,31H,2-8,11-16,20,26-28H2,1H3,(H,35,36)(H2,37,38,39)/p-1/b10-9-/t31-/m0/s1.
What are the key properties of [(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] hydrogen phosphate?
[(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] hydrogen phosphate has a molecular weight of 601.75 g/mol, XLogP of 7.20, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] hydrogen phosphate is sourced from PubChem (CID 171321035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).