[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate

C16H18N2O5S — CID 9382937

IUPAC[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate
SMILESC=CCNC(=O)[C@H](C)OC(=O)c1ccc(CS(=O)(=O)CC#N)cc1
InChIInChI=1S/C16H18N2O5S/c1-3-9-18-15(19)12(2)23-16(20)14-6-4-13(5-7-14)11-24(21,22)10-8-17/h3-7,12H,1,9-11H2,2H3,(H,18,19)/t12-/m0/s1
InChIKeyDPAVADVCHQSBLU-LBPRGKRZSA-N
MW350.40 g/mol
LogP0.97
Rot. Bonds8

About [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate (PubChem CID 9382937) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate
PubChem CID9382937
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate
SMILESC=CCNC(=O)[C@H](C)OC(=O)c1ccc(CS(=O)(=O)CC#N)cc1
InChIInChI=1S/C16H18N2O5S/c1-3-9-18-15(19)12(2)23-16(20)14-6-4-13(5-7-14)11-24(21,22)10-8-17/h3-7,12H,1,9-11H2,2H3,(H,18,19)/t12-/m0/s1
InChIKeyDPAVADVCHQSBLU-LBPRGKRZSA-N
XLogP0.97
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate
CID 9382932
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate
CID 9382925
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8954994
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 8951920
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
CID 8987349
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3,4,5-triethoxybenzoate
CID 51907878
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 18091054
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752850
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753033
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate
CID 18091504
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(propylsulfamoyl)benzoate
CID 8884408
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 9063370

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate?
The IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate (CID 9382937) is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate is C=CCNC(=O)[C@H](C)OC(=O)c1ccc(CS(=O)(=O)CC#N)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate?
The InChIKey is DPAVADVCHQSBLU-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-3-9-18-15(19)12(2)23-16(20)14-6-4-13(5-7-14)11-24(21,22)10-8-17/h3-7,12H,1,9-11H2,2H3,(H,18,19)/t12-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate?
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate has a molecular weight of 350.40 g/mol, XLogP of 0.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate is sourced from PubChem (CID 9382937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).