[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

C18H23N3O5S — CID 7570163

IUPAC[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N[C@@](C)(C#N)C2CC2)cc1C
InChIInChI=1S/C18H23N3O5S/c1-12-4-7-15(8-13(12)2)27(24,25)20-9-17(23)26-10-16(22)21-18(3,11-19)14-5-6-14/h4,7-8,14,20H,5-6,9-10H2,1-3H3,(H,21,22)/t18-/m0/s1
InChIKeyJIWLAQCMSGMLFJ-SFHVURJKSA-N
MW393.47 g/mol
LogP0.93
Rot. Bonds8

About [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (PubChem CID 7570163) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
PubChem CID7570163
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N[C@@](C)(C#N)C2CC2)cc1C
InChIInChI=1S/C18H23N3O5S/c1-12-4-7-15(8-13(12)2)27(24,25)20-9-17(23)26-10-16(22)21-18(3,11-19)14-5-6-14/h4,7-8,14,20H,5-6,9-10H2,1-3H3,(H,21,22)/t18-/m0/s1
InChIKeyJIWLAQCMSGMLFJ-SFHVURJKSA-N
XLogP0.93
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate with MolForge

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Related Compounds

[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-(3,4-dimethylphenyl)sulfanylacetate
CID 7352649
(3,3-dimethyl-2-oxobutyl) 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234571
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168685
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570278
[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] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7975098
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234504
[2-(4-methylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570245
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234482
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570249
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570270

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (CID 7570163) is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N[C@@](C)(C#N)C2CC2)cc1C.
What is the InChIKey of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The InChIKey is JIWLAQCMSGMLFJ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-12-4-7-15(8-13(12)2)27(24,25)20-9-17(23)26-10-16(22)21-18(3,11-19)14-5-6-14/h4,7-8,14,20H,5-6,9-10H2,1-3H3,(H,21,22)/t18-/m0/s1.
What are the key properties of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate has a molecular weight of 393.47 g/mol, XLogP of 0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 7570163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).