[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

C17H20N2O3S — CID 8740087

IUPAC[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)O[C@H](C)C(=O)N(C)CCC#N)cc1
InChIInChI=1S/C17H20N2O3S/c1-13(17(21)19(2)12-4-11-18)22-16(20)10-7-14-5-8-15(23-3)9-6-14/h5-10,13H,4,12H2,1-3H3/b10-7+/t13-/m1/s1
InChIKeyOGISQJIUBHSSPB-UTSBKAFOSA-N
MW332.43 g/mol
LogP2.73
Rot. Bonds7

About [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 8740087) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID8740087
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)O[C@H](C)C(=O)N(C)CCC#N)cc1
InChIInChI=1S/C17H20N2O3S/c1-13(17(21)19(2)12-4-11-18)22-16(20)10-7-14-5-8-15(23-3)9-6-14/h5-10,13H,4,12H2,1-3H3/b10-7+/t13-/m1/s1
InChIKeyOGISQJIUBHSSPB-UTSBKAFOSA-N
XLogP2.73
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001501
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 8937107
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 9384874
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 42973857
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8960294
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate
CID 9385190
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953228
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 9062885
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate
CID 8994501
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953198
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 8740020
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 4517075

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (CID 8740087) is [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is CSc1ccc(/C=C/C(=O)O[C@H](C)C(=O)N(C)CCC#N)cc1.
What is the InChIKey of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is OGISQJIUBHSSPB-UTSBKAFOSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-13(17(21)19(2)12-4-11-18)22-16(20)10-7-14-5-8-15(23-3)9-6-14/h5-10,13H,4,12H2,1-3H3/b10-7+/t13-/m1/s1.
What are the key properties of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 332.43 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 8740087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).