[2-amino-1-hydroxy-4-(4-octylphenyl)butan-2-yl] dihydrogen phosphate

C18H32NO5P — CID 24812110

IUPAC[2-amino-1-hydroxy-4-(4-octylphenyl)butan-2-yl] dihydrogen phosphate
SMILESCCCCCCCCc1ccc(CCC(N)(CO)OP(=O)(O)O)cc1
InChIInChI=1S/C18H32NO5P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(19,15-20)24-25(21,22)23/h9-12,20H,2-8,13-15,19H2,1H3,(H2,21,22,23)
InChIKeyKLULNXUHMWEEKT-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.28
Rot. Bonds13

About [2-amino-1-hydroxy-4-(4-octylphenyl)butan-2-yl] dihydrogen phosphate

[2-amino-1-hydroxy-4-(4-octylphenyl)butan-2-yl] dihydrogen phosphate (PubChem CID 24812110) has the molecular formula C18H32NO5P and a molecular weight of 373.43 g/mol. Its IUPAC name is [2-amino-1-hydroxy-4-(4-octylphenyl)butan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-1-hydroxy-4-(4-octylphenyl)butan-2-yl] dihydrogen phosphate
PubChem CID24812110
Molecular FormulaC18H32NO5P
Molecular Weight373.43 g/mol
Exact Mass373.20
IUPAC Name[2-amino-1-hydroxy-4-(4-octylphenyl)butan-2-yl] dihydrogen phosphate
SMILESCCCCCCCCc1ccc(CCC(N)(CO)OP(=O)(O)O)cc1
InChIInChI=1S/C18H32NO5P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(19,15-20)24-25(21,22)23/h9-12,20H,2-8,13-15,19H2,1H3,(H2,21,22,23)
InChIKeyKLULNXUHMWEEKT-UHFFFAOYSA-N
XLogP3.28
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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CID 107970
Fingolimod Hydrochloride
CID 107969
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
Des(octyl)nonyl fingolimod
CID 10808283
[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
ROMe
CID 71458556
((1R,3R)-3-Amino-1-hydroxy-5-(4-octylphenyl)pentyl)phosphonic acid
CID 10384596
2-amino-3-hydroxy-2-((R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl)propyl dihydrogen phosphate
CID 25192001
[(1S,3R)-3-amino-1-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid
CID 44341276

Frequently Asked Questions

What is the IUPAC name of [2-amino-1-hydroxy-4-(4-octylphenyl)butan-2-yl] dihydrogen phosphate?
The IUPAC name of [2-amino-1-hydroxy-4-(4-octylphenyl)butan-2-yl] dihydrogen phosphate (CID 24812110) is [2-amino-1-hydroxy-4-(4-octylphenyl)butan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-1-hydroxy-4-(4-octylphenyl)butan-2-yl] dihydrogen phosphate?
The canonical SMILES for [2-amino-1-hydroxy-4-(4-octylphenyl)butan-2-yl] dihydrogen phosphate is CCCCCCCCc1ccc(CCC(N)(CO)OP(=O)(O)O)cc1.
What is the InChIKey of [2-amino-1-hydroxy-4-(4-octylphenyl)butan-2-yl] dihydrogen phosphate?
The InChIKey is KLULNXUHMWEEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32NO5P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(19,15-20)24-25(21,22)23/h9-12,20H,2-8,13-15,19H2,1H3,(H2,21,22,23).
What are the key properties of [2-amino-1-hydroxy-4-(4-octylphenyl)butan-2-yl] dihydrogen phosphate?
[2-amino-1-hydroxy-4-(4-octylphenyl)butan-2-yl] dihydrogen phosphate has a molecular weight of 373.43 g/mol, XLogP of 3.28, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-1-hydroxy-4-(4-octylphenyl)butan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 24812110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).