[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

C22H23NO4S — CID 42902582

IUPAC[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)NC(Cc2ccccc2)C(C)=O)cc1
InChIInChI=1S/C22H23NO4S/c1-16(24)20(14-18-6-4-3-5-7-18)23-21(25)15-27-22(26)13-10-17-8-11-19(28-2)12-9-17/h3-13,20H,14-15H2,1-2H3,(H,23,25)/b13-10+
InChIKeyCQHJACGIVZDMSZ-JLHYYAGUSA-N
MW397.50 g/mol
LogP3.28
Rot. Bonds9

About [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 42902582) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID42902582
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)NC(Cc2ccccc2)C(C)=O)cc1
InChIInChI=1S/C22H23NO4S/c1-16(24)20(14-18-6-4-3-5-7-18)23-21(25)15-27-22(26)13-10-17-8-11-19(28-2)12-9-17/h3-13,20H,14-15H2,1-2H3,(H,23,25)/b13-10+
InChIKeyCQHJACGIVZDMSZ-JLHYYAGUSA-N
XLogP3.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate with MolForge

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Related Compounds

[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663904
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-but-2-enoate
CID 7981212
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705208
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 46796400
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2518994
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6213361
methyl 2-[[2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate
CID 46607823
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8699796
1-O-ethyl 4-O-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate
CID 9015550
methyl (2S)-2-[[2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate
CID 9289122
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2490916
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953332

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (CID 42902582) is [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is CSc1ccc(/C=C/C(=O)OCC(=O)NC(Cc2ccccc2)C(C)=O)cc1.
What is the InChIKey of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is CQHJACGIVZDMSZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-16(24)20(14-18-6-4-3-5-7-18)23-21(25)15-27-22(26)13-10-17-8-11-19(28-2)12-9-17/h3-13,20H,14-15H2,1-2H3,(H,23,25)/b13-10+.
What are the key properties of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 397.50 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 42902582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).