methyl 3-[methyl(2-phenylethylsulfonyl)amino]propanoate

C13H19NO4S — CID 54942207

IUPACmethyl 3-[methyl(2-phenylethylsulfonyl)amino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)CCc1ccccc1
InChIInChI=1S/C13H19NO4S/c1-14(10-8-13(15)18-2)19(16,17)11-9-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3
InChIKeyFBLOKTSKAFQSFV-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.05
Rot. Bonds7

About methyl 3-[methyl(2-phenylethylsulfonyl)amino]propanoate

methyl 3-[methyl(2-phenylethylsulfonyl)amino]propanoate (PubChem CID 54942207) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl 3-[methyl(2-phenylethylsulfonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[methyl(2-phenylethylsulfonyl)amino]propanoate
PubChem CID54942207
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Namemethyl 3-[methyl(2-phenylethylsulfonyl)amino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)CCc1ccccc1
InChIInChI=1S/C13H19NO4S/c1-14(10-8-13(15)18-2)19(16,17)11-9-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3
InChIKeyFBLOKTSKAFQSFV-UHFFFAOYSA-N
XLogP1.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[methyl(2-phenylethyl)sulfamoyl]acetic acid
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methyl 3-(2-phenylethylsulfamoylamino)propanoate
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methyl 3-[ethyl(4-phenylbutyl)amino]propanoate
CID 114334479
methyl 3-[(3-aminophenyl)methyl-methylsulfamoyl]propanoate
CID 61458585
methyl 3-[3-aminopropyl(benzyl)sulfamoyl]propanoate
CID 107366691
methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl-methylamino]propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl(2-phenylethylsulfonyl)amino]propanoate?
The IUPAC name of methyl 3-[methyl(2-phenylethylsulfonyl)amino]propanoate (CID 54942207) is methyl 3-[methyl(2-phenylethylsulfonyl)amino]propanoate.
What is the SMILES notation for methyl 3-[methyl(2-phenylethylsulfonyl)amino]propanoate?
The canonical SMILES for methyl 3-[methyl(2-phenylethylsulfonyl)amino]propanoate is COC(=O)CCN(C)S(=O)(=O)CCc1ccccc1.
What is the InChIKey of methyl 3-[methyl(2-phenylethylsulfonyl)amino]propanoate?
The InChIKey is FBLOKTSKAFQSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-14(10-8-13(15)18-2)19(16,17)11-9-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3.
What are the key properties of methyl 3-[methyl(2-phenylethylsulfonyl)amino]propanoate?
methyl 3-[methyl(2-phenylethylsulfonyl)amino]propanoate has a molecular weight of 285.37 g/mol, XLogP of 1.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl(2-phenylethylsulfonyl)amino]propanoate is sourced from PubChem (CID 54942207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).