methyl-N-[(2S)-1-methylsulfonyloxypropan-2-yl]boronamidic acid

C5H14BNO4S — CID 58641912

IUPACmethyl-N-[(2S)-1-methylsulfonyloxypropan-2-yl]boronamidic acid
SMILESCB(O)N[C@@H](C)COS(C)(=O)=O
InChIInChI=1S/C5H14BNO4S/c1-5(7-6(2)8)4-11-12(3,9)10/h5,7-8H,4H2,1-3H3/t5-/m0/s1
InChIKeySKJSPGSSVCPQEL-YFKPBYRVSA-N
MW195.05 g/mol
LogP-0.95
Rot. Bonds5

About methyl-N-[(2S)-1-methylsulfonyloxypropan-2-yl]boronamidic acid

methyl-N-[(2S)-1-methylsulfonyloxypropan-2-yl]boronamidic acid (PubChem CID 58641912) has the molecular formula C5H14BNO4S and a molecular weight of 195.05 g/mol. Its IUPAC name is methyl-N-[(2S)-1-methylsulfonyloxypropan-2-yl]boronamidic acid.

Molecular Properties

Compound Namemethyl-N-[(2S)-1-methylsulfonyloxypropan-2-yl]boronamidic acid
PubChem CID58641912
Molecular FormulaC5H14BNO4S
Molecular Weight195.05 g/mol
Exact Mass195.07
IUPAC Namemethyl-N-[(2S)-1-methylsulfonyloxypropan-2-yl]boronamidic acid
SMILESCB(O)N[C@@H](C)COS(C)(=O)=O
InChIInChI=1S/C5H14BNO4S/c1-5(7-6(2)8)4-11-12(3,9)10/h5,7-8H,4H2,1-3H3/t5-/m0/s1
InChIKeySKJSPGSSVCPQEL-YFKPBYRVSA-N
XLogP-0.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.05
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-(phosphanylamino)propyl] methanesulfonate
CID 129153366
2-(methanesulfonamido)propyl methanesulfonate
CID 23251550
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 10753379
[(2R)-2-[di(propan-2-yloxy)phosphorylamino]propyl] methanesulfonate
CID 164776105
[3-hydroxy-2-(hydroxymethyl)propyl] methanesulfonate
CID 71337924
[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-methylsulfonyloxyhexyl] methanesulfonate
CID 97038452
2-cyclopropylpropyl methanesulfonate
CID 175959221
(2S)-2-methyl-3-methylsulfonyloxypropane-1-sulfonic acid
CID 89117976
[2-(fluoromethyl)-3-methylsulfonyloxypropyl] methanesulfonate
CID 135122818
(3-fluoro-2-hydroxypropyl) methanesulfonate
CID 130127423
[(2S)-2-(dimethylamino)propyl] methanesulfonate
CID 126616081
[(2S)-3-(methylamino)-2-methylsulfonyloxypropyl] methanesulfonate
CID 164740036

Frequently Asked Questions

What is the IUPAC name of methyl-N-[(2S)-1-methylsulfonyloxypropan-2-yl]boronamidic acid?
The IUPAC name of methyl-N-[(2S)-1-methylsulfonyloxypropan-2-yl]boronamidic acid (CID 58641912) is methyl-N-[(2S)-1-methylsulfonyloxypropan-2-yl]boronamidic acid.
What is the SMILES notation for methyl-N-[(2S)-1-methylsulfonyloxypropan-2-yl]boronamidic acid?
The canonical SMILES for methyl-N-[(2S)-1-methylsulfonyloxypropan-2-yl]boronamidic acid is CB(O)N[C@@H](C)COS(C)(=O)=O.
What is the InChIKey of methyl-N-[(2S)-1-methylsulfonyloxypropan-2-yl]boronamidic acid?
The InChIKey is SKJSPGSSVCPQEL-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H14BNO4S/c1-5(7-6(2)8)4-11-12(3,9)10/h5,7-8H,4H2,1-3H3/t5-/m0/s1.
What are the key properties of methyl-N-[(2S)-1-methylsulfonyloxypropan-2-yl]boronamidic acid?
methyl-N-[(2S)-1-methylsulfonyloxypropan-2-yl]boronamidic acid has a molecular weight of 195.05 g/mol, XLogP of -0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-N-[(2S)-1-methylsulfonyloxypropan-2-yl]boronamidic acid is sourced from PubChem (CID 58641912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).