[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate

C21H22N2O5S — CID 9382932

IUPAC[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(CS(=O)(=O)CC#N)cc1)C(=O)NCCc1ccccc1
InChIInChI=1S/C21H22N2O5S/c1-16(20(24)23-13-11-17-5-3-2-4-6-17)28-21(25)19-9-7-18(8-10-19)15-29(26,27)14-12-22/h2-10,16H,11,13-15H2,1H3,(H,23,24)/t16-/m1/s1
InChIKeyGAXFSFBGPFUNBP-MRXNPFEDSA-N
MW414.48 g/mol
LogP2.03
Rot. Bonds9

About [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate

[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate (PubChem CID 9382932) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate
PubChem CID9382932
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(CS(=O)(=O)CC#N)cc1)C(=O)NCCc1ccccc1
InChIInChI=1S/C21H22N2O5S/c1-16(20(24)23-13-11-17-5-3-2-4-6-17)28-21(25)19-9-7-18(8-10-19)15-29(26,27)14-12-22/h2-10,16H,11,13-15H2,1H3,(H,23,24)/t16-/m1/s1
InChIKeyGAXFSFBGPFUNBP-MRXNPFEDSA-N
XLogP2.03
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate with MolForge

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Related Compounds

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate
CID 9382937
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate
CID 9382925
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018515
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383786
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 55422772
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 55418362
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(methanesulfonamido)benzoate
CID 18091178
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 8988403
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-bromo-4-methoxybenzoate
CID 9309963
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(2-methylpropoxy)benzoate
CID 55423738
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797320
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(cyanomethylsulfonylmethyl)benzoate
CID 8644584

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate?
The IUPAC name of [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate (CID 9382932) is [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate?
The canonical SMILES for [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate is C[C@@H](OC(=O)c1ccc(CS(=O)(=O)CC#N)cc1)C(=O)NCCc1ccccc1.
What is the InChIKey of [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate?
The InChIKey is GAXFSFBGPFUNBP-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-16(20(24)23-13-11-17-5-3-2-4-6-17)28-21(25)19-9-7-18(8-10-19)15-29(26,27)14-12-22/h2-10,16H,11,13-15H2,1H3,(H,23,24)/t16-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate?
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate has a molecular weight of 414.48 g/mol, XLogP of 2.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate is sourced from PubChem (CID 9382932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).