[(1,3-dihydroxy-2-methylpropan-2-yl)amino]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid

C7H16NO6P — CID 161313914

IUPAC[(1,3-dihydroxy-2-methylpropan-2-yl)amino]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid
SMILESC[C@@H]1O[C@@H]1P(=O)(O)ONC(C)(CO)CO
InChIInChI=1S/C7H16NO6P/c1-5-6(13-5)15(11,12)14-8-7(2,3-9)4-10/h5-6,8-10H,3-4H2,1-2H3,(H,11,12)/t5-,6+/m0/s1
InChIKeyFMZJRULPSLJOMF-NTSWFWBYSA-N
MW241.18 g/mol
LogP-0.82
Rot. Bonds6

About [(1,3-dihydroxy-2-methylpropan-2-yl)amino]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid

[(1,3-dihydroxy-2-methylpropan-2-yl)amino]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid (PubChem CID 161313914) has the molecular formula C7H16NO6P and a molecular weight of 241.18 g/mol. Its IUPAC name is [(1,3-dihydroxy-2-methylpropan-2-yl)amino]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid.

Molecular Properties

Compound Name[(1,3-dihydroxy-2-methylpropan-2-yl)amino]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid
PubChem CID161313914
Molecular FormulaC7H16NO6P
Molecular Weight241.18 g/mol
Exact Mass241.07
IUPAC Name[(1,3-dihydroxy-2-methylpropan-2-yl)amino]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid
SMILESC[C@@H]1O[C@@H]1P(=O)(O)ONC(C)(CO)CO
InChIInChI=1S/C7H16NO6P/c1-5-6(13-5)15(11,12)14-8-7(2,3-9)4-10/h5-6,8-10H,3-4H2,1-2H3,(H,11,12)/t5-,6+/m0/s1
InChIKeyFMZJRULPSLJOMF-NTSWFWBYSA-N
XLogP-0.82
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.18
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1,3-dihydroxy-2-methylpropan-2-yl)amino]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid?
The IUPAC name of [(1,3-dihydroxy-2-methylpropan-2-yl)amino]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid (CID 161313914) is [(1,3-dihydroxy-2-methylpropan-2-yl)amino]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid.
What is the SMILES notation for [(1,3-dihydroxy-2-methylpropan-2-yl)amino]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid?
The canonical SMILES for [(1,3-dihydroxy-2-methylpropan-2-yl)amino]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid is C[C@@H]1O[C@@H]1P(=O)(O)ONC(C)(CO)CO.
What is the InChIKey of [(1,3-dihydroxy-2-methylpropan-2-yl)amino]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid?
The InChIKey is FMZJRULPSLJOMF-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H16NO6P/c1-5-6(13-5)15(11,12)14-8-7(2,3-9)4-10/h5-6,8-10H,3-4H2,1-2H3,(H,11,12)/t5-,6+/m0/s1.
What are the key properties of [(1,3-dihydroxy-2-methylpropan-2-yl)amino]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid?
[(1,3-dihydroxy-2-methylpropan-2-yl)amino]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid has a molecular weight of 241.18 g/mol, XLogP of -0.82, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,3-dihydroxy-2-methylpropan-2-yl)amino]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid is sourced from PubChem (CID 161313914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).