methyl (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

C13H19NO4S — CID 819500

IUPACmethyl (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C13H19NO4S/c1-9(2)12(13(15)18-4)14-19(16,17)11-7-5-10(3)6-8-11/h5-9,12,14H,1-4H3/t12-/m1/s1
InChIKeyBHWRUJAUYLKEGG-GFCCVEGCSA-N
MW285.37 g/mol
LogP1.47
Rot. Bonds5

About methyl (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

methyl (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 819500) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID819500
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Namemethyl (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C13H19NO4S/c1-9(2)12(13(15)18-4)14-19(16,17)11-7-5-10(3)6-8-11/h5-9,12,14H,1-4H3/t12-/m1/s1
InChIKeyBHWRUJAUYLKEGG-GFCCVEGCSA-N
XLogP1.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of methyl (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate (CID 819500) is methyl (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for methyl (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for methyl (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate is COC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(C)C.
What is the InChIKey of methyl (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is BHWRUJAUYLKEGG-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-9(2)12(13(15)18-4)14-19(16,17)11-7-5-10(3)6-8-11/h5-9,12,14H,1-4H3/t12-/m1/s1.
What are the key properties of methyl (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
methyl (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 285.37 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 819500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).