[(2S)-2-amino-3-hydroxy-3-methylsulfonyloxypropyl] methanesulfonate

C5H13NO7S2 — CID 59891040

IUPAC[(2S)-2-amino-3-hydroxy-3-methylsulfonyloxypropyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@H](N)C(O)OS(C)(=O)=O
InChIInChI=1S/C5H13NO7S2/c1-14(8,9)12-3-4(6)5(7)13-15(2,10)11/h4-5,7H,3,6H2,1-2H3/t4-,5?/m0/s1
InChIKeyPGVXALOSMLFEIZ-ROLXFIACSA-N
MW263.29 g/mol
LogP-2.42
Rot. Bonds6

About [(2S)-2-amino-3-hydroxy-3-methylsulfonyloxypropyl] methanesulfonate

[(2S)-2-amino-3-hydroxy-3-methylsulfonyloxypropyl] methanesulfonate (PubChem CID 59891040) has the molecular formula C5H13NO7S2 and a molecular weight of 263.29 g/mol. Its IUPAC name is [(2S)-2-amino-3-hydroxy-3-methylsulfonyloxypropyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-amino-3-hydroxy-3-methylsulfonyloxypropyl] methanesulfonate
PubChem CID59891040
Molecular FormulaC5H13NO7S2
Molecular Weight263.29 g/mol
Exact Mass263.01
IUPAC Name[(2S)-2-amino-3-hydroxy-3-methylsulfonyloxypropyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@H](N)C(O)OS(C)(=O)=O
InChIInChI=1S/C5H13NO7S2/c1-14(8,9)12-3-4(6)5(7)13-15(2,10)11/h4-5,7H,3,6H2,1-2H3/t4-,5?/m0/s1
InChIKeyPGVXALOSMLFEIZ-ROLXFIACSA-N
XLogP-2.42
TPSA132.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 5-2.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-amino-3-hydroxy-3-methylsulfonyloxypropyl) methanesulfonate
CID 21337472
[(2S)-2-amino-3-hydroxy-4-methylsulfonyloxybutyl] methanesulfonate chloride
CID 159205538
[3-hydroxy-2-(hydroxymethyl)propyl] methanesulfonate
CID 71337924
[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-methylsulfonyloxyhexyl] methanesulfonate
CID 97038452
[(2R,3S,4R,5R)-2,3,5-trihydroxy-4,6-bis(methylsulfonyloxy)hexyl] methanesulfonate
CID 98534051
(3-fluoro-2-hydroxypropyl) methanesulfonate
CID 130127423
[(2S)-3-(methylamino)-2-methylsulfonyloxypropyl] methanesulfonate
CID 164740036
(4-amino-2-hydroxybutyl) methanesulfonate;hydrochloride
CID 19802057
[2-(fluoromethyl)-3-methylsulfonyloxypropyl] methanesulfonate
CID 135122818
[(2S,3R)-2,3-dihydroxypent-4-enyl] methanesulfonate
CID 14283013
[(2R,3R)-2-amino-3-(4-cyclopropyloxyphenyl)-3-hydroxypropyl] methanesulfonate
CID 138492097
2-methylpropyl 3-hydroxy-4-methylsulfonyloxybutanoate
CID 15037034

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-hydroxy-3-methylsulfonyloxypropyl] methanesulfonate?
The IUPAC name of [(2S)-2-amino-3-hydroxy-3-methylsulfonyloxypropyl] methanesulfonate (CID 59891040) is [(2S)-2-amino-3-hydroxy-3-methylsulfonyloxypropyl] methanesulfonate.
What is the SMILES notation for [(2S)-2-amino-3-hydroxy-3-methylsulfonyloxypropyl] methanesulfonate?
The canonical SMILES for [(2S)-2-amino-3-hydroxy-3-methylsulfonyloxypropyl] methanesulfonate is CS(=O)(=O)OC[C@H](N)C(O)OS(C)(=O)=O.
What is the InChIKey of [(2S)-2-amino-3-hydroxy-3-methylsulfonyloxypropyl] methanesulfonate?
The InChIKey is PGVXALOSMLFEIZ-ROLXFIACSA-N. The full InChI is InChI=1S/C5H13NO7S2/c1-14(8,9)12-3-4(6)5(7)13-15(2,10)11/h4-5,7H,3,6H2,1-2H3/t4-,5?/m0/s1.
What are the key properties of [(2S)-2-amino-3-hydroxy-3-methylsulfonyloxypropyl] methanesulfonate?
[(2S)-2-amino-3-hydroxy-3-methylsulfonyloxypropyl] methanesulfonate has a molecular weight of 263.29 g/mol, XLogP of -2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-hydroxy-3-methylsulfonyloxypropyl] methanesulfonate is sourced from PubChem (CID 59891040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).