[(2S)-2-(octadecanoylamino)-3-phosphonooxypropyl] butanoate

C25H50NO7P — CID 10673211

IUPAC[(2S)-2-(octadecanoylamino)-3-phosphonooxypropyl] butanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC(=O)CCC)COP(=O)(O)O
InChIInChI=1S/C25H50NO7P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(27)26-23(22-33-34(29,30)31)21-32-25(28)19-4-2/h23H,3-22H2,1-2H3,(H,26,27)(H2,29,30,31)/t23-/m0/s1
InChIKeyUKEQFCMFQPDELJ-QHCPKHFHSA-N
MW507.65 g/mol
LogP6.19
Rot. Bonds24

About [(2S)-2-(octadecanoylamino)-3-phosphonooxypropyl] butanoate

[(2S)-2-(octadecanoylamino)-3-phosphonooxypropyl] butanoate (PubChem CID 10673211) has the molecular formula C25H50NO7P and a molecular weight of 507.65 g/mol. Its IUPAC name is [(2S)-2-(octadecanoylamino)-3-phosphonooxypropyl] butanoate.

Molecular Properties

Compound Name[(2S)-2-(octadecanoylamino)-3-phosphonooxypropyl] butanoate
PubChem CID10673211
Molecular FormulaC25H50NO7P
Molecular Weight507.65 g/mol
Exact Mass507.33
IUPAC Name[(2S)-2-(octadecanoylamino)-3-phosphonooxypropyl] butanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC(=O)CCC)COP(=O)(O)O
InChIInChI=1S/C25H50NO7P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(27)26-23(22-33-34(29,30)31)21-32-25(28)19-4-2/h23H,3-22H2,1-2H3,(H,26,27)(H2,29,30,31)/t23-/m0/s1
InChIKeyUKEQFCMFQPDELJ-QHCPKHFHSA-N
XLogP6.19
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-(hexadecanoylamino)hexyl] dihydrogen phosphate
CID 10365691
[(2R)-2-(hexadecanoylamino)-4-methylpentyl] dihydrogen phosphate
CID 15667289
[(2R)-3-amino-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
CID 90790864
[2-(dodecanoylamino)-3-oxohexyl] dihydrogen phosphate
CID 157485979
[(2R)-3-hydroxy-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
CID 90893496
(1-butanoyloxy-3-phosphonooxypropan-2-yl) docosanoate
CID 138297844
(1-butanoyloxy-3-phosphonooxypropan-2-yl) undecanoate
CID 138308980
[(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
[3-[[2-(hexadecanoylamino)-3-hexadecanoyloxypropoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [2-(hexadecanoylamino)-5-oxoicosyl] phosphate
CID 20747102
[(2R)-3-(octadecanoylamino)-2-phosphonooxypropyl] butanoate
CID 102504818
(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) hexadecanoate
CID 75067300

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(octadecanoylamino)-3-phosphonooxypropyl] butanoate?
The IUPAC name of [(2S)-2-(octadecanoylamino)-3-phosphonooxypropyl] butanoate (CID 10673211) is [(2S)-2-(octadecanoylamino)-3-phosphonooxypropyl] butanoate.
What is the SMILES notation for [(2S)-2-(octadecanoylamino)-3-phosphonooxypropyl] butanoate?
The canonical SMILES for [(2S)-2-(octadecanoylamino)-3-phosphonooxypropyl] butanoate is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC(=O)CCC)COP(=O)(O)O.
What is the InChIKey of [(2S)-2-(octadecanoylamino)-3-phosphonooxypropyl] butanoate?
The InChIKey is UKEQFCMFQPDELJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H50NO7P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(27)26-23(22-33-34(29,30)31)21-32-25(28)19-4-2/h23H,3-22H2,1-2H3,(H,26,27)(H2,29,30,31)/t23-/m0/s1.
What are the key properties of [(2S)-2-(octadecanoylamino)-3-phosphonooxypropyl] butanoate?
[(2S)-2-(octadecanoylamino)-3-phosphonooxypropyl] butanoate has a molecular weight of 507.65 g/mol, XLogP of 6.19, 24 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(octadecanoylamino)-3-phosphonooxypropyl] butanoate is sourced from PubChem (CID 10673211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).