[(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butyl] dihydrogen phosphate

C23H46NO5P — CID 58787967

IUPAC[(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butyl] dihydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)C(C)C
InChIInChI=1S/C23H46NO5P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)24-22(21(2)3)20-29-30(26,27)28/h11-12,21-22H,4-10,13-20H2,1-3H3,(H,24,25)(H2,26,27,28)/b12-11-/t22-/m0/s1
InChIKeyFGDBDGRUXKSEIQ-GJCOWUBNSA-N
MW447.60 g/mol
LogP6.27
Rot. Bonds20

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

[(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butyl] dihydrogen phosphate (PubChem CID 58787967) has the molecular formula C23H46NO5P and a molecular weight of 447.60 g/mol. Its IUPAC name is [(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butyl] dihydrogen phosphate
PubChem CID58787967
Molecular FormulaC23H46NO5P
Molecular Weight447.60 g/mol
Exact Mass447.31
IUPAC Name[(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butyl] dihydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)C(C)C
InChIInChI=1S/C23H46NO5P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)24-22(21(2)3)20-29-30(26,27)28/h11-12,21-22H,4-10,13-20H2,1-3H3,(H,24,25)(H2,26,27,28)/b12-11-/t22-/m0/s1
InChIKeyFGDBDGRUXKSEIQ-GJCOWUBNSA-N
XLogP6.27
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 56.27
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

[(2S,3R)-2-(hexacos-17-enoylamino)-3-hydroxyicos-4-enyl] dihydrogen phosphate
CID 162806211
[(2S,3R)-3-hydroxy-2-[[(E)-tetracos-15-enoyl]amino]octadecyl] dihydrogen phosphate
CID 134783979
[(2S,3R)-3-hydroxy-2-[[(E)-tetracos-15-enoyl]amino]nonadecyl] dihydrogen phosphate
CID 134728810
[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)heptadec-4-enyl] dihydrogen phosphate
CID 25153736
[(E,2S,3R)-3-hydroxy-2-(tetradecanoylamino)tetradec-4-enyl] dihydrogen phosphate
CID 134730354
[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] dihydrogen phosphate
CID 5283583
[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)hexadec-4-enyl] dihydrogen phosphate
CID 134776202
[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)pentadec-4-enyl] dihydrogen phosphate
CID 134744929
[(2R)-3-hydroxy-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
CID 90893496
[(E,2S,3R)-2-[[(E)-dodec-9-enoyl]amino]-3-hydroxyhept-4-enyl] dihydrogen phosphate
CID 71604340
[(E,2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadec-4-enyl] dihydrogen phosphate
CID 134781856
[(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]hexadecyl] dihydrogen phosphate
CID 134727986

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butyl] dihydrogen phosphate?
The IUPAC name of [(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butyl] dihydrogen phosphate (CID 58787967) is [(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butyl] dihydrogen phosphate is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)C(C)C.
What is the InChIKey of [(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butyl] dihydrogen phosphate?
The InChIKey is FGDBDGRUXKSEIQ-GJCOWUBNSA-N. The full InChI is InChI=1S/C23H46NO5P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)24-22(21(2)3)20-29-30(26,27)28/h11-12,21-22H,4-10,13-20H2,1-3H3,(H,24,25)(H2,26,27,28)/b12-11-/t22-/m0/s1.
What are the key properties of [(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butyl] dihydrogen phosphate?
[(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butyl] dihydrogen phosphate has a molecular weight of 447.60 g/mol, XLogP of 6.27, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butyl] dihydrogen phosphate is sourced from PubChem (CID 58787967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).