[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

C18H22N2O5S — CID 7168685

IUPAC[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N[C@](C)(C#N)C2CC2)cc1
InChIInChI=1S/C18H22N2O5S/c1-13-3-7-15(8-4-13)26(23,24)10-9-17(22)25-11-16(21)20-18(2,12-19)14-5-6-14/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,20,21)/t18-/m1/s1
InChIKeyPEIJQZNWFFSKLW-GOSISDBHSA-N
MW378.45 g/mol
LogP1.51
Rot. Bonds8

About [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 7168685) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID7168685
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N[C@](C)(C#N)C2CC2)cc1
InChIInChI=1S/C18H22N2O5S/c1-13-3-7-15(8-4-13)26(23,24)10-9-17(22)25-11-16(21)20-18(2,12-19)14-5-6-14/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,20,21)/t18-/m1/s1
InChIKeyPEIJQZNWFFSKLW-GOSISDBHSA-N
XLogP1.51
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate with MolForge

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Related Compounds

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 7169731
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate
CID 7654647
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate
CID 7654646
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570163
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7354781
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 8912031
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-phenylphenoxy)acetate
CID 9140600
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8857232
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8923303
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7975098
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7750033
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 7191540

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 7168685) is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N[C@](C)(C#N)C2CC2)cc1.
What is the InChIKey of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is PEIJQZNWFFSKLW-GOSISDBHSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-13-3-7-15(8-4-13)26(23,24)10-9-17(22)25-11-16(21)20-18(2,12-19)14-5-6-14/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,20,21)/t18-/m1/s1.
What are the key properties of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 378.45 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 7168685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).