[(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate

C13H17NO5S — CID 7168654

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)O[C@@H](C)C(N)=O)cc1
InChIInChI=1S/C13H17NO5S/c1-9-3-5-11(6-4-9)20(17,18)8-7-12(15)19-10(2)13(14)16/h3-6,10H,7-8H2,1-2H3,(H2,14,16)/t10-/m0/s1
InChIKeyPSUSYEFOWKEIFO-JTQLQIEISA-N
MW299.35 g/mol
LogP0.58
Rot. Bonds6

About [(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate

[(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 7168654) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID7168654
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)O[C@@H](C)C(N)=O)cc1
InChIInChI=1S/C13H17NO5S/c1-9-3-5-11(6-4-9)20(17,18)8-7-12(15)19-10(2)13(14)16/h3-6,10H,7-8H2,1-2H3,(H2,14,16)/t10-/m0/s1
InChIKeyPSUSYEFOWKEIFO-JTQLQIEISA-N
XLogP0.58
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168624
[1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 42897870
(4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55303928
(1-amino-1-oxopropan-2-yl) 3-(4-methylphenoxy)propanoate
CID 42901568
[(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 7840611
[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 39880816
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 2081390
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 8749453
3-cyanopropyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55355113
1-amino-4-(4-methylphenyl)sulfonylbutan-2-one;hydrochloride
CID 83967479
ethyl 3-[4-(2-methylpropanoyl)phenyl]sulfonylpropanoate
CID 94779855
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7702897

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate (CID 7168654) is [(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)O[C@@H](C)C(N)=O)cc1.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is PSUSYEFOWKEIFO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17NO5S/c1-9-3-5-11(6-4-9)20(17,18)8-7-12(15)19-10(2)13(14)16/h3-6,10H,7-8H2,1-2H3,(H2,14,16)/t10-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate?
[(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 299.35 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 7168654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).