phosphono (2S)-2,6-diaminohexaneperoxoate

C6H15N2O6P — CID 54525667

IUPACphosphono (2S)-2,6-diaminohexaneperoxoate
SMILESNCCCC[C@H](N)C(=O)OOP(=O)(O)O
InChIInChI=1S/C6H15N2O6P/c7-4-2-1-3-5(8)6(9)13-14-15(10,11)12/h5H,1-4,7-8H2,(H2,10,11,12)/t5-/m0/s1
InChIKeyYSYCAQPEZMISQF-YFKPBYRVSA-N
MW242.17 g/mol
LogP-0.99
Rot. Bonds7

About phosphono (2S)-2,6-diaminohexaneperoxoate

phosphono (2S)-2,6-diaminohexaneperoxoate (PubChem CID 54525667) has the molecular formula C6H15N2O6P and a molecular weight of 242.17 g/mol. Its IUPAC name is phosphono (2S)-2,6-diaminohexaneperoxoate.

Molecular Properties

Compound Namephosphono (2S)-2,6-diaminohexaneperoxoate
PubChem CID54525667
Molecular FormulaC6H15N2O6P
Molecular Weight242.17 g/mol
Exact Mass242.07
IUPAC Namephosphono (2S)-2,6-diaminohexaneperoxoate
SMILESNCCCC[C@H](N)C(=O)OOP(=O)(O)O
InChIInChI=1S/C6H15N2O6P/c7-4-2-1-3-5(8)6(9)13-14-15(10,11)12/h5H,1-4,7-8H2,(H2,10,11,12)/t5-/m0/s1
InChIKeyYSYCAQPEZMISQF-YFKPBYRVSA-N
XLogP-0.99
TPSA145.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.17
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

phosphono (2S)-2,6-diaminohexanoate
CID 57260798
phosphono (2R)-2,5-diaminopentanoate;hydrofluoride
CID 88815314
(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate
CID 174743807
nitroso 2,6-diaminohexaneperoxoate
CID 140572455
amino (2S)-2,6-diaminohexanoate
CID 18651785
diaminomethyl (2S)-2,6-diaminohexanoate
CID 87634064
bromomethyl (2S)-2,6-diaminohexanoate
CID 174174403
potassium;2,6-diaminohexanoic acid;hydride;phosphoric acid
CID 173459851
calcium;hydride;hydron;(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate
CID 174743806
12-aminododecyl (2S)-2,6-diaminohexanoate
CID 175019301
ethyl (2R)-2,6-diaminohexanoate
CID 7018921
(2S)-2,6-diaminohexanoic acid;phosphonomethylphosphonic acid
CID 173046070

Frequently Asked Questions

What is the IUPAC name of phosphono (2S)-2,6-diaminohexaneperoxoate?
The IUPAC name of phosphono (2S)-2,6-diaminohexaneperoxoate (CID 54525667) is phosphono (2S)-2,6-diaminohexaneperoxoate.
What is the SMILES notation for phosphono (2S)-2,6-diaminohexaneperoxoate?
The canonical SMILES for phosphono (2S)-2,6-diaminohexaneperoxoate is NCCCC[C@H](N)C(=O)OOP(=O)(O)O.
What is the InChIKey of phosphono (2S)-2,6-diaminohexaneperoxoate?
The InChIKey is YSYCAQPEZMISQF-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H15N2O6P/c7-4-2-1-3-5(8)6(9)13-14-15(10,11)12/h5H,1-4,7-8H2,(H2,10,11,12)/t5-/m0/s1.
What are the key properties of phosphono (2S)-2,6-diaminohexaneperoxoate?
phosphono (2S)-2,6-diaminohexaneperoxoate has a molecular weight of 242.17 g/mol, XLogP of -0.99, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono (2S)-2,6-diaminohexaneperoxoate is sourced from PubChem (CID 54525667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).