[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

C21H26N2O5S — CID 8880849

IUPAC[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCC[C@H](C)N(C(=O)COC(=O)/C(C#N)=C/c1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H26N2O5S/c1-4-16(3)23(19-9-10-29(26,27)14-19)20(24)13-28-21(25)18(12-22)11-17-7-5-15(2)6-8-17/h5-8,11,16,19H,4,9-10,13-14H2,1-3H3/b18-11+/t16-,19+/m0/s1
InChIKeyHSLGILOBLFOZAX-KHSLMGARSA-N
MW418.52 g/mol
LogP2.26
Rot. Bonds7

About [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (PubChem CID 8880849) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
PubChem CID8880849
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCC[C@H](C)N(C(=O)COC(=O)/C(C#N)=C/c1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H26N2O5S/c1-4-16(3)23(19-9-10-29(26,27)14-19)20(24)13-28-21(25)18(12-22)11-17-7-5-15(2)6-8-17/h5-8,11,16,19H,4,9-10,13-14H2,1-3H3/b18-11+/t16-,19+/m0/s1
InChIKeyHSLGILOBLFOZAX-KHSLMGARSA-N
XLogP2.26
TPSA104.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8880830
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7488682
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7843133
N-[(2S)-butan-2-yl]-2-[4-(4-cyanophenyl)phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41437035
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7291333
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 7853810
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9276171
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 16533984
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methoxybenzoate
CID 16540311
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 24686313
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7487554
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7860627

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (CID 8880849) is [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is CC[C@H](C)N(C(=O)COC(=O)/C(C#N)=C/c1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is HSLGILOBLFOZAX-KHSLMGARSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-4-16(3)23(19-9-10-29(26,27)14-19)20(24)13-28-21(25)18(12-22)11-17-7-5-15(2)6-8-17/h5-8,11,16,19H,4,9-10,13-14H2,1-3H3/b18-11+/t16-,19+/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 418.52 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8880849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).