[(2R)-3-amino-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate

C21H43N2O5P — CID 90790864

IUPAC[(2R)-3-amino-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
SMILESCCCCCCCCC=CCCCCCCCC(=O)N[C@H](CN)COP(=O)(O)O
InChIInChI=1S/C21H43N2O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(18-22)19-28-29(25,26)27/h9-10,20H,2-8,11-19,22H2,1H3,(H,23,24)(H2,25,26,27)/t20-/m1/s1
InChIKeyPCWJRPGQHNDFDW-HXUWFJFHSA-N
MW434.56 g/mol
LogP4.58
Rot. Bonds20

About [(2R)-3-amino-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate

[(2R)-3-amino-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate (PubChem CID 90790864) has the molecular formula C21H43N2O5P and a molecular weight of 434.56 g/mol. Its IUPAC name is [(2R)-3-amino-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-3-amino-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
PubChem CID90790864
Molecular FormulaC21H43N2O5P
Molecular Weight434.56 g/mol
Exact Mass434.29
IUPAC Name[(2R)-3-amino-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
SMILESCCCCCCCCC=CCCCCCCCC(=O)N[C@H](CN)COP(=O)(O)O
InChIInChI=1S/C21H43N2O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(18-22)19-28-29(25,26)27/h9-10,20H,2-8,11-19,22H2,1H3,(H,23,24)(H2,25,26,27)/t20-/m1/s1
InChIKeyPCWJRPGQHNDFDW-HXUWFJFHSA-N
XLogP4.58
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.58
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)-3-hydroxy-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
CID 90893496
[(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)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium
CID 89021574
[(2S)-2-(hexadecanoylamino)hexyl] dihydrogen phosphate
CID 10365691
[(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butyl] dihydrogen phosphate
CID 58787967
[(2R)-2-(octadec-9-enoylamino)-4-phenylbutyl] dihydrogen phosphate
CID 91053074
[(2S)-2-(octadecanoylamino)-3-phosphonooxypropyl] butanoate
CID 10673211
[(2R)-2-(hexadecanoylamino)-4-methylpentyl] dihydrogen phosphate
CID 15667289
[(2S,3R)-3-hydroxy-2-[[(E)-tetracos-15-enoyl]amino]octadecyl] dihydrogen phosphate
CID 134783979
[(2S,3R)-2-(hexacos-17-enoylamino)-3-hydroxyicos-4-enyl] dihydrogen phosphate
CID 162806211

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-amino-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate?
The IUPAC name of [(2R)-3-amino-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate (CID 90790864) is [(2R)-3-amino-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-3-amino-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-3-amino-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate is CCCCCCCCC=CCCCCCCCC(=O)N[C@H](CN)COP(=O)(O)O.
What is the InChIKey of [(2R)-3-amino-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate?
The InChIKey is PCWJRPGQHNDFDW-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H43N2O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(18-22)19-28-29(25,26)27/h9-10,20H,2-8,11-19,22H2,1H3,(H,23,24)(H2,25,26,27)/t20-/m1/s1.
What are the key properties of [(2R)-3-amino-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate?
[(2R)-3-amino-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate has a molecular weight of 434.56 g/mol, XLogP of 4.58, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-amino-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate is sourced from PubChem (CID 90790864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).