[(2R)-2-(hexadecanoylamino)-3-phenylpropyl] dihydrogen phosphate

C25H44NO5P — CID 15667290

IUPAC[(2R)-2-(hexadecanoylamino)-3-phenylpropyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccccc1
InChIInChI=1S/C25H44NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(27)26-24(22-31-32(28,29)30)21-23-18-15-14-16-19-23/h14-16,18-19,24H,2-13,17,20-22H2,1H3,(H,26,27)(H2,28,29,30)/t24-/m1/s1
InChIKeyRDULUBACNRGJKD-XMMPIXPASA-N
MW469.60 g/mol
LogP6.30
Rot. Bonds20

About [(2R)-2-(hexadecanoylamino)-3-phenylpropyl] dihydrogen phosphate

[(2R)-2-(hexadecanoylamino)-3-phenylpropyl] dihydrogen phosphate (PubChem CID 15667290) has the molecular formula C25H44NO5P and a molecular weight of 469.60 g/mol. Its IUPAC name is [(2R)-2-(hexadecanoylamino)-3-phenylpropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-(hexadecanoylamino)-3-phenylpropyl] dihydrogen phosphate
PubChem CID15667290
Molecular FormulaC25H44NO5P
Molecular Weight469.60 g/mol
Exact Mass469.30
IUPAC Name[(2R)-2-(hexadecanoylamino)-3-phenylpropyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccccc1
InChIInChI=1S/C25H44NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(27)26-24(22-31-32(28,29)30)21-23-18-15-14-16-19-23/h14-16,18-19,24H,2-13,17,20-22H2,1H3,(H,26,27)(H2,28,29,30)/t24-/m1/s1
InChIKeyRDULUBACNRGJKD-XMMPIXPASA-N
XLogP6.30
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.60
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(hexadecanoylamino)-3-phenylpropyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-(hexadecanoylamino)-3-phenylpropyl] dihydrogen phosphate (CID 15667290) is [(2R)-2-(hexadecanoylamino)-3-phenylpropyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-(hexadecanoylamino)-3-phenylpropyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-(hexadecanoylamino)-3-phenylpropyl] dihydrogen phosphate is CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccccc1.
What is the InChIKey of [(2R)-2-(hexadecanoylamino)-3-phenylpropyl] dihydrogen phosphate?
The InChIKey is RDULUBACNRGJKD-XMMPIXPASA-N. The full InChI is InChI=1S/C25H44NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(27)26-24(22-31-32(28,29)30)21-23-18-15-14-16-19-23/h14-16,18-19,24H,2-13,17,20-22H2,1H3,(H,26,27)(H2,28,29,30)/t24-/m1/s1.
What are the key properties of [(2R)-2-(hexadecanoylamino)-3-phenylpropyl] dihydrogen phosphate?
[(2R)-2-(hexadecanoylamino)-3-phenylpropyl] dihydrogen phosphate has a molecular weight of 469.60 g/mol, XLogP of 6.30, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(hexadecanoylamino)-3-phenylpropyl] dihydrogen phosphate is sourced from PubChem (CID 15667290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).