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

C21H36NO4P — CID 46884020

IUPAC[(2R)-2-amino-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate
SMILESCCCCCCCCc1ccc2c(c1)CC[C@H]([C@@](C)(N)COP(=O)(O)O)C2
InChIInChI=1S/C21H36NO4P/c1-3-4-5-6-7-8-9-17-10-11-19-15-20(13-12-18(19)14-17)21(2,22)16-26-27(23,24)25/h10-11,14,20H,3-9,12-13,15-16,22H2,1-2H3,(H2,23,24,25)/t20-,21-/m0/s1
InChIKeyZOJBKIGIQRVLGZ-SFTDATJTSA-N
MW397.50 g/mol
LogP4.52
Rot. Bonds11

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

[(2R)-2-amino-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate (PubChem CID 46884020) has the molecular formula C21H36NO4P and a molecular weight of 397.50 g/mol. Its IUPAC name is [(2R)-2-amino-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-amino-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate
PubChem CID46884020
Molecular FormulaC21H36NO4P
Molecular Weight397.50 g/mol
Exact Mass397.24
IUPAC Name[(2R)-2-amino-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate
SMILESCCCCCCCCc1ccc2c(c1)CC[C@H]([C@@](C)(N)COP(=O)(O)O)C2
InChIInChI=1S/C21H36NO4P/c1-3-4-5-6-7-8-9-17-10-11-19-15-20(13-12-18(19)14-17)21(2,22)16-26-27(23,24)25/h10-11,14,20H,3-9,12-13,15-16,22H2,1-2H3,(H2,23,24,25)/t20-,21-/m0/s1
InChIKeyZOJBKIGIQRVLGZ-SFTDATJTSA-N
XLogP4.52
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.52
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'}

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

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Related Compounds

Bms-986104
CID 77050638
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
BMS-986104 derivative 24
CID 118877392
Phosphoric acid mono-[2-amino-4-(4-octyl-phenyl)-butyl] ester
CID 10150171
(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
2-amino-3-hydroxy-2-((R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl)propyl dihydrogen phosphate
CID 25192001
[1-Amino-3-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl]methanol
CID 90343550

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-amino-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate (CID 46884020) is [(2R)-2-amino-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-amino-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-amino-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate is CCCCCCCCc1ccc2c(c1)CC[C@H]([C@@](C)(N)COP(=O)(O)O)C2.
What is the InChIKey of [(2R)-2-amino-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate?
The InChIKey is ZOJBKIGIQRVLGZ-SFTDATJTSA-N. The full InChI is InChI=1S/C21H36NO4P/c1-3-4-5-6-7-8-9-17-10-11-19-15-20(13-12-18(19)14-17)21(2,22)16-26-27(23,24)25/h10-11,14,20H,3-9,12-13,15-16,22H2,1-2H3,(H2,23,24,25)/t20-,21-/m0/s1.
What are the key properties of [(2R)-2-amino-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate?
[(2R)-2-amino-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate has a molecular weight of 397.50 g/mol, XLogP of 4.52, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 46884020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).