[2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate

C21H36NO5P — CID 25192001

IUPAC[2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate
SMILESCCCCCCCCc1ccc2c(c1)CC[C@@H](C(N)(CO)COP(=O)(O)O)C2
InChIInChI=1S/C21H36NO5P/c1-2-3-4-5-6-7-8-17-9-10-19-14-20(12-11-18(19)13-17)21(22,15-23)16-27-28(24,25)26/h9-10,13,20,23H,2-8,11-12,14-16,22H2,1H3,(H2,24,25,26)/t20-,21?/m1/s1
InChIKeyONRNLSDORBCSFL-VQCQRNETSA-N
MW413.50 g/mol
LogP3.49
Rot. Bonds12

About [2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate

[2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate (PubChem CID 25192001) has the molecular formula C21H36NO5P and a molecular weight of 413.50 g/mol. Its IUPAC name is [2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate
PubChem CID25192001
Molecular FormulaC21H36NO5P
Molecular Weight413.50 g/mol
Exact Mass413.23
IUPAC Name[2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate
SMILESCCCCCCCCc1ccc2c(c1)CC[C@@H](C(N)(CO)COP(=O)(O)O)C2
InChIInChI=1S/C21H36NO5P/c1-2-3-4-5-6-7-8-17-9-10-19-14-20(12-11-18(19)13-17)21(22,15-23)16-27-28(24,25)26/h9-10,13,20,23H,2-8,11-12,14-16,22H2,1H3,(H2,24,25,26)/t20-,21?/m1/s1
InChIKeyONRNLSDORBCSFL-VQCQRNETSA-N
XLogP3.49
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate with MolForge

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Related Compounds

Bms-986104
CID 77050638
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CID 11222939
1,3-Propanediol, 2-amino-2-(2-(4-octylphenyl)ethyl)-, 1-(dihydrogen phosphate), (2S)-
CID 11452022
BMS-986104 derivative 24
CID 118877392
Phosphoric acid mono-[1-amino-1-hydroxymethyl-3-(4-octyl-phenyl)-propyl] ester
CID 24812110
(R)-2-amino-2-((R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl)propyl dihydrogen phosphate
CID 25192005
((1R,3S)-1-amino-3-((R)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl)methyl dihydrogen phosphate
CID 78321974
[(1R,3S)-1-amino-3-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 118877584
[(1R,3S)-1-amino-3-[(6R)-6-(5-methoxypentyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 118877603
(R)-2-amino-2-((S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl)propyl dihydrogen phosphate
CID 46884020
[2-Amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-trihydroxyphosphanium
CID 46905530

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate?
The IUPAC name of [2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate (CID 25192001) is [2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate is CCCCCCCCc1ccc2c(c1)CC[C@@H](C(N)(CO)COP(=O)(O)O)C2.
What is the InChIKey of [2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate?
The InChIKey is ONRNLSDORBCSFL-VQCQRNETSA-N. The full InChI is InChI=1S/C21H36NO5P/c1-2-3-4-5-6-7-8-17-9-10-19-14-20(12-11-18(19)13-17)21(22,15-23)16-27-28(24,25)26/h9-10,13,20,23H,2-8,11-12,14-16,22H2,1H3,(H2,24,25,26)/t20-,21?/m1/s1.
What are the key properties of [2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate?
[2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate has a molecular weight of 413.50 g/mol, XLogP of 3.49, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 25192001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).