methyl 2-[benzyl(2-phenylethylsulfamoyl)amino]-3-methylbutanoate

C21H28N2O4S — CID 57255810

IUPACmethyl 2-[benzyl(2-phenylethylsulfamoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)N(Cc1ccccc1)S(=O)(=O)NCCc1ccccc1
InChIInChI=1S/C21H28N2O4S/c1-17(2)20(21(24)27-3)23(16-19-12-8-5-9-13-19)28(25,26)22-15-14-18-10-6-4-7-11-18/h4-13,17,20,22H,14-16H2,1-3H3
InChIKeyOHDFAZFIODJFAT-UHFFFAOYSA-N
MW404.53 g/mol
LogP2.76
Rot. Bonds10

About methyl 2-[benzyl(2-phenylethylsulfamoyl)amino]-3-methylbutanoate

methyl 2-[benzyl(2-phenylethylsulfamoyl)amino]-3-methylbutanoate (PubChem CID 57255810) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is methyl 2-[benzyl(2-phenylethylsulfamoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[benzyl(2-phenylethylsulfamoyl)amino]-3-methylbutanoate
PubChem CID57255810
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Namemethyl 2-[benzyl(2-phenylethylsulfamoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)N(Cc1ccccc1)S(=O)(=O)NCCc1ccccc1
InChIInChI=1S/C21H28N2O4S/c1-17(2)20(21(24)27-3)23(16-19-12-8-5-9-13-19)28(25,26)22-15-14-18-10-6-4-7-11-18/h4-13,17,20,22H,14-16H2,1-3H3
InChIKeyOHDFAZFIODJFAT-UHFFFAOYSA-N
XLogP2.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-methyl-2-(2-phenylethylcarbamoylamino)butanoate
CID 3952798
methyl 3-methyl-2-[(2-phenylethylamino)methyl]butanoate
CID 14442921
methyl (2S)-2-[[3-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylsulfonylamino]methyl]phenyl]methylamino]-3-methylbutanoate
CID 24762010
methyl 2-[benzyl(methyl)sulfamoyl]propanoate
CID 10038832
methyl 2-[benzyl(methyl)amino]-3-methylpentanoate
CID 146455513
2-[benzyl(propan-2-yl)amino]-3-methylbutanoic acid
CID 20993417
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665
methyl (2S)-2-[acetyl(benzyl)amino]propanoate
CID 75437880
methyl 2-(2-phenylethylsulfamoyl)acetate
CID 121221492
methyl (2R)-2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-3-methylbutanoate
CID 164887967
methyl 3-(2-phenylethylsulfamoylamino)propanoate
CID 127035857
tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate
CID 100984415

Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl(2-phenylethylsulfamoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[benzyl(2-phenylethylsulfamoyl)amino]-3-methylbutanoate (CID 57255810) is methyl 2-[benzyl(2-phenylethylsulfamoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[benzyl(2-phenylethylsulfamoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[benzyl(2-phenylethylsulfamoyl)amino]-3-methylbutanoate is COC(=O)C(C(C)C)N(Cc1ccccc1)S(=O)(=O)NCCc1ccccc1.
What is the InChIKey of methyl 2-[benzyl(2-phenylethylsulfamoyl)amino]-3-methylbutanoate?
The InChIKey is OHDFAZFIODJFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-17(2)20(21(24)27-3)23(16-19-12-8-5-9-13-19)28(25,26)22-15-14-18-10-6-4-7-11-18/h4-13,17,20,22H,14-16H2,1-3H3.
What are the key properties of methyl 2-[benzyl(2-phenylethylsulfamoyl)amino]-3-methylbutanoate?
methyl 2-[benzyl(2-phenylethylsulfamoyl)amino]-3-methylbutanoate has a molecular weight of 404.53 g/mol, XLogP of 2.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl(2-phenylethylsulfamoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 57255810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).