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

C21H26N2O5S — CID 8880830

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C(\C#N)C(=O)OCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H26N2O5S/c1-15(2)12-23(19-8-9-29(26,27)14-19)20(24)13-28-21(25)18(11-22)10-17-6-4-16(3)5-7-17/h4-7,10,15,19H,8-9,12-14H2,1-3H3/b18-10+/t19-/m1/s1
InChIKeyQKZKGAOVROVZIZ-SZVPOVDMSA-N
MW418.52 g/mol
LogP2.12
Rot. Bonds7

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

[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (PubChem CID 8880830) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
PubChem CID8880830
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C(\C#N)C(=O)OCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H26N2O5S/c1-15(2)12-23(19-8-9-29(26,27)14-19)20(24)13-28-21(25)18(11-22)10-17-6-4-16(3)5-7-17/h4-7,10,15,19H,8-9,12-14H2,1-3H3/b18-10+/t19-/m1/s1
InChIKeyQKZKGAOVROVZIZ-SZVPOVDMSA-N
XLogP2.12
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 ≤ 52.12
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-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8880849
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7488682
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-formylbenzoate
CID 55313477
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 40820753
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868020
2-(2,4-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 7260038
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 5109746
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 6600330
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726850
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(Z)-(4-propan-2-ylphenyl)methylideneamino]oxyacetamide
CID 7702634
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790151
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790152

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (CID 8880830) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C(\C#N)C(=O)OCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is QKZKGAOVROVZIZ-SZVPOVDMSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-15(2)12-23(19-8-9-29(26,27)14-19)20(24)13-28-21(25)18(11-22)10-17-6-4-16(3)5-7-17/h4-7,10,15,19H,8-9,12-14H2,1-3H3/b18-10+/t19-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 418.52 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8880830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).