[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate

C19H25N3O5S — CID 8749453

IUPAC[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)O[C@H](C)C(=O)Nc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C19H25N3O5S/c1-12-6-8-16(9-7-12)28(25,26)11-10-17(23)27-15(4)19(24)20-18-13(2)21-22(5)14(18)3/h6-9,15H,10-11H2,1-5H3,(H,20,24)/t15-/m1/s1
InChIKeyYIMRRIIJWXAJIQ-OAHLLOKOSA-N
MW407.49 g/mol
LogP2.08
Rot. Bonds7

About [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate

[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 8749453) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID8749453
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)O[C@H](C)C(=O)Nc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C19H25N3O5S/c1-12-6-8-16(9-7-12)28(25,26)11-10-17(23)27-15(4)19(24)20-18-13(2)21-22(5)14(18)3/h6-9,15H,10-11H2,1-5H3,(H,20,24)/t15-/m1/s1
InChIKeyYIMRRIIJWXAJIQ-OAHLLOKOSA-N
XLogP2.08
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylphenyl)acetate
CID 55404638
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylphenyl)acetate
CID 8972382
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 8936085
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-phenylpropanoate
CID 55404984
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 46660046
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
CID 18230514
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-methylphenyl)acetate
CID 8935155
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(2-methylphenoxy)propanoate
CID 8750974
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-tert-butylphenoxy)propanoate
CID 8744157
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 8742945
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
CID 55404600
[(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168654

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate (CID 8749453) is [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)O[C@H](C)C(=O)Nc2c(C)nn(C)c2C)cc1.
What is the InChIKey of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is YIMRRIIJWXAJIQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-12-6-8-16(9-7-12)28(25,26)11-10-17(23)27-15(4)19(24)20-18-13(2)21-22(5)14(18)3/h6-9,15H,10-11H2,1-5H3,(H,20,24)/t15-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate?
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 407.49 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 8749453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).