methyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate

C11H15NO5S — CID 2802211

IUPACmethyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(CO)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H15NO5S/c1-8-3-5-9(6-4-8)18(15,16)12-10(7-13)11(14)17-2/h3-6,10,12-13H,7H2,1-2H3
InChIKeyFJVZKRVLOIKGCZ-UHFFFAOYSA-N
MW273.31 g/mol
LogP-0.19
Rot. Bonds5

About methyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate

methyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 2802211) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID2802211
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Namemethyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(CO)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H15NO5S/c1-8-3-5-9(6-4-8)18(15,16)12-10(7-13)11(14)17-2/h3-6,10,12-13H,7H2,1-2H3
InChIKeyFJVZKRVLOIKGCZ-UHFFFAOYSA-N
XLogP-0.19
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 2802211) is methyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate is COC(=O)C(CO)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is FJVZKRVLOIKGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-8-3-5-9(6-4-8)18(15,16)12-10(7-13)11(14)17-2/h3-6,10,12-13H,7H2,1-2H3.
What are the key properties of methyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate?
methyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 273.31 g/mol, XLogP of -0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 2802211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).