[(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate

C17H28NO5P — CID 18339729

IUPAC[(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate
SMILESCCCCCCCC(=O)N[C@H](c1ccccc1)[C@@H](C)OP(=O)(O)O
InChIInChI=1S/C17H28NO5P/c1-3-4-5-6-10-13-16(19)18-17(14(2)23-24(20,21)22)15-11-8-7-9-12-15/h7-9,11-12,14,17H,3-6,10,13H2,1-2H3,(H,18,19)(H2,20,21,22)/t14-,17+/m1/s1
InChIKeyFPDRUQTXTISTSU-PBHICJAKSA-N
MW357.39 g/mol
LogP3.70
Rot. Bonds11

About [(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate

[(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate (PubChem CID 18339729) has the molecular formula C17H28NO5P and a molecular weight of 357.39 g/mol. Its IUPAC name is [(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate
PubChem CID18339729
Molecular FormulaC17H28NO5P
Molecular Weight357.39 g/mol
Exact Mass357.17
IUPAC Name[(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate
SMILESCCCCCCCC(=O)N[C@H](c1ccccc1)[C@@H](C)OP(=O)(O)O
InChIInChI=1S/C17H28NO5P/c1-3-4-5-6-10-13-16(19)18-17(14(2)23-24(20,21)22)15-11-8-7-9-12-15/h7-9,11-12,14,17H,3-6,10,13H2,1-2H3,(H,18,19)(H2,20,21,22)/t14-,17+/m1/s1
InChIKeyFPDRUQTXTISTSU-PBHICJAKSA-N
XLogP3.70
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.70
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 [(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate?
The IUPAC name of [(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate (CID 18339729) is [(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate?
The canonical SMILES for [(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate is CCCCCCCC(=O)N[C@H](c1ccccc1)[C@@H](C)OP(=O)(O)O.
What is the InChIKey of [(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate?
The InChIKey is FPDRUQTXTISTSU-PBHICJAKSA-N. The full InChI is InChI=1S/C17H28NO5P/c1-3-4-5-6-10-13-16(19)18-17(14(2)23-24(20,21)22)15-11-8-7-9-12-15/h7-9,11-12,14,17H,3-6,10,13H2,1-2H3,(H,18,19)(H2,20,21,22)/t14-,17+/m1/s1.
What are the key properties of [(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate?
[(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate has a molecular weight of 357.39 g/mol, XLogP of 3.70, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 18339729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).