2-[methyl-(4-methylphenyl)sulfonyloxyamino]propanoic acid

C11H15NO5S — CID 71344527

IUPAC2-[methyl-(4-methylphenyl)sulfonyloxyamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)ON(C)C(C)C(=O)O)cc1
InChIInChI=1S/C11H15NO5S/c1-8-4-6-10(7-5-8)18(15,16)17-12(3)9(2)11(13)14/h4-7,9H,1-3H3,(H,13,14)
InChIKeyTULGUEPUNMJUHA-UHFFFAOYSA-N
MW273.31 g/mol
LogP1.02
Rot. Bonds5

About 2-[methyl-(4-methylphenyl)sulfonyloxyamino]propanoic acid

2-[methyl-(4-methylphenyl)sulfonyloxyamino]propanoic acid (PubChem CID 71344527) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-[methyl-(4-methylphenyl)sulfonyloxyamino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-(4-methylphenyl)sulfonyloxyamino]propanoic acid
PubChem CID71344527
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name2-[methyl-(4-methylphenyl)sulfonyloxyamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)ON(C)C(C)C(=O)O)cc1
InChIInChI=1S/C11H15NO5S/c1-8-4-6-10(7-5-8)18(15,16)17-12(3)9(2)11(13)14/h4-7,9H,1-3H3,(H,13,14)
InChIKeyTULGUEPUNMJUHA-UHFFFAOYSA-N
XLogP1.02
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 67639025
[bis(2-hydroxypropan-2-yl)amino] 4-methylbenzenesulfonate
CID 175056612
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50891983
(2S)-3-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid
CID 14236032
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50891410
(3-methyl-2-oxohexyl) 4-methylbenzenesulfonate
CID 12821620
4-methyl-N-[(2R)-1-oxo-1-phenylpropan-2-yl]-N-phenylbenzenesulfonamide
CID 92534233
bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate
CID 12943950
[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate
CID 126616074
[(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate
CID 13261107

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(4-methylphenyl)sulfonyloxyamino]propanoic acid?
The IUPAC name of 2-[methyl-(4-methylphenyl)sulfonyloxyamino]propanoic acid (CID 71344527) is 2-[methyl-(4-methylphenyl)sulfonyloxyamino]propanoic acid.
What is the SMILES notation for 2-[methyl-(4-methylphenyl)sulfonyloxyamino]propanoic acid?
The canonical SMILES for 2-[methyl-(4-methylphenyl)sulfonyloxyamino]propanoic acid is Cc1ccc(S(=O)(=O)ON(C)C(C)C(=O)O)cc1.
What is the InChIKey of 2-[methyl-(4-methylphenyl)sulfonyloxyamino]propanoic acid?
The InChIKey is TULGUEPUNMJUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-8-4-6-10(7-5-8)18(15,16)17-12(3)9(2)11(13)14/h4-7,9H,1-3H3,(H,13,14).
What are the key properties of 2-[methyl-(4-methylphenyl)sulfonyloxyamino]propanoic acid?
2-[methyl-(4-methylphenyl)sulfonyloxyamino]propanoic acid has a molecular weight of 273.31 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(4-methylphenyl)sulfonyloxyamino]propanoic acid is sourced from PubChem (CID 71344527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).