[(1R,3R)-3-amino-1-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid

C19H34NO4P — CID 10384596

IUPAC[(1R,3R)-3-amino-1-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid
SMILESCCCCCCCCc1ccc(CC[C@@H](N)C[C@H](O)P(=O)(O)O)cc1
InChIInChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(20)15-19(21)25(22,23)24/h9-12,18-19,21H,2-8,13-15,20H2,1H3,(H2,22,23,24)/t18-,19-/m1/s1
InChIKeyPGLFYYYVMFEVNN-RTBURBONSA-N
MW371.46 g/mol
LogP3.74
Rot. Bonds13

About [(1R,3R)-3-amino-1-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid

[(1R,3R)-3-amino-1-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid (PubChem CID 10384596) has the molecular formula C19H34NO4P and a molecular weight of 371.46 g/mol. Its IUPAC name is [(1R,3R)-3-amino-1-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid.

Molecular Properties

Compound Name[(1R,3R)-3-amino-1-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid
PubChem CID10384596
Molecular FormulaC19H34NO4P
Molecular Weight371.46 g/mol
Exact Mass371.22
IUPAC Name[(1R,3R)-3-amino-1-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid
SMILESCCCCCCCCc1ccc(CC[C@@H](N)C[C@H](O)P(=O)(O)O)cc1
InChIInChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(20)15-19(21)25(22,23)24/h9-12,18-19,21H,2-8,13-15,20H2,1H3,(H2,22,23,24)/t18-,19-/m1/s1
InChIKeyPGLFYYYVMFEVNN-RTBURBONSA-N
XLogP3.74
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.74
H-Bond Donors ≤ 54
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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Related Compounds

Fingolimod phosphate
CID 9908268
(R)-Fty 720P
CID 11222939
1,3-Propanediol, 2-amino-2-(2-(4-octylphenyl)ethyl)-, 1-(dihydrogen phosphate), (2S)-
CID 11452022
[3-Amino-1-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid
CID 9885762
Phosphoric acid mono-[2-amino-4-(4-octyl-phenyl)-butyl] ester
CID 10150171
Phosphoric acid mono-[1-amino-1-hydroxymethyl-3-(4-octyl-phenyl)-propyl] ester
CID 24812110
[(1S,3R)-3-amino-1-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid
CID 44341276
[(2S)-2-amino-2-hydroxy-4-(4-octylphenyl)butyl] dihydrogen phosphate
CID 44404897
[2-Amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-trihydroxyphosphanium
CID 46905530
beta-Amino-4-octylbenzenebutanol Hydrochloride
CID 10064205
[3-amino-5-(4-octylphenyl)pentyl]phosphonic Acid
CID 10172338
[3-Amino-2-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid
CID 10172545

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-amino-1-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid?
The IUPAC name of [(1R,3R)-3-amino-1-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid (CID 10384596) is [(1R,3R)-3-amino-1-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid.
What is the SMILES notation for [(1R,3R)-3-amino-1-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid?
The canonical SMILES for [(1R,3R)-3-amino-1-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid is CCCCCCCCc1ccc(CC[C@@H](N)C[C@H](O)P(=O)(O)O)cc1.
What is the InChIKey of [(1R,3R)-3-amino-1-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid?
The InChIKey is PGLFYYYVMFEVNN-RTBURBONSA-N. The full InChI is InChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(20)15-19(21)25(22,23)24/h9-12,18-19,21H,2-8,13-15,20H2,1H3,(H2,22,23,24)/t18-,19-/m1/s1.
What are the key properties of [(1R,3R)-3-amino-1-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid?
[(1R,3R)-3-amino-1-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid has a molecular weight of 371.46 g/mol, XLogP of 3.74, 13 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-amino-1-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid is sourced from PubChem (CID 10384596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).