(4-methylphenyl)sulfonyl (2R)-2-aminobutanoate

C11H15NO4S — CID 175192031

IUPAC(4-methylphenyl)sulfonyl (2R)-2-aminobutanoate
SMILESCC[C@@H](N)C(=O)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H15NO4S/c1-3-10(12)11(13)16-17(14,15)9-6-4-8(2)5-7-9/h4-7,10H,3,12H2,1-2H3/t10-/m1/s1
InChIKeyJBGSDKXJWDNQPC-SNVBAGLBSA-N
MW257.31 g/mol
LogP0.96
Rot. Bonds4

About (4-methylphenyl)sulfonyl (2R)-2-aminobutanoate

(4-methylphenyl)sulfonyl (2R)-2-aminobutanoate (PubChem CID 175192031) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl (2R)-2-aminobutanoate.

Molecular Properties

Compound Name(4-methylphenyl)sulfonyl (2R)-2-aminobutanoate
PubChem CID175192031
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name(4-methylphenyl)sulfonyl (2R)-2-aminobutanoate
SMILESCC[C@@H](N)C(=O)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H15NO4S/c1-3-10(12)11(13)16-17(14,15)9-6-4-8(2)5-7-9/h4-7,10H,3,12H2,1-2H3/t10-/m1/s1
InChIKeyJBGSDKXJWDNQPC-SNVBAGLBSA-N
XLogP0.96
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate
CID 12943950
(4-methylphenyl)sulfonyl 2-hydroxyacetate
CID 154101157
ethyl (Z)-2-methyl-3-(4-methylphenyl)sulfonyloxybut-2-enoate
CID 134963729
methyl 2-(4-methylphenyl)sulfonyloxybutanoate
CID 14292727
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
(4-nitrophenyl)sulfonyl (2S)-2-aminopentanoate
CID 143782426
(4-methylphenyl)sulfonyl pentanoate;hydrate
CID 89388838
[ethyl(hydroxy)-λ3-iodanyl] 4-methylbenzenesulfonate
CID 11727627
(4-methylphenyl)sulfonyl (2S)-2-(methylamino)-3-phenylpropanoate
CID 174911787
[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
CID 87258202
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
dimethyl (2S,3R)-2-ethyl-3-(4-methylphenyl)sulfonyloxybutanedioate
CID 171755866

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl (2R)-2-aminobutanoate?
The IUPAC name of (4-methylphenyl)sulfonyl (2R)-2-aminobutanoate (CID 175192031) is (4-methylphenyl)sulfonyl (2R)-2-aminobutanoate.
What is the SMILES notation for (4-methylphenyl)sulfonyl (2R)-2-aminobutanoate?
The canonical SMILES for (4-methylphenyl)sulfonyl (2R)-2-aminobutanoate is CC[C@@H](N)C(=O)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl)sulfonyl (2R)-2-aminobutanoate?
The InChIKey is JBGSDKXJWDNQPC-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-3-10(12)11(13)16-17(14,15)9-6-4-8(2)5-7-9/h4-7,10H,3,12H2,1-2H3/t10-/m1/s1.
What are the key properties of (4-methylphenyl)sulfonyl (2R)-2-aminobutanoate?
(4-methylphenyl)sulfonyl (2R)-2-aminobutanoate has a molecular weight of 257.31 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonyl (2R)-2-aminobutanoate is sourced from PubChem (CID 175192031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).