[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

C17H23NO3S — CID 8884344

IUPAC[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCCC(C)(C)NC(=O)COC(=O)/C=C/c1ccc(SC)cc1
InChIInChI=1S/C17H23NO3S/c1-5-17(2,3)18-15(19)12-21-16(20)11-8-13-6-9-14(22-4)10-7-13/h6-11H,5,12H2,1-4H3,(H,18,19)/b11-8+
InChIKeyMKPPTEZIWCHMEO-DHZHZOJOSA-N
MW321.44 g/mol
LogP3.27
Rot. Bonds7

About [2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 8884344) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID8884344
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCCC(C)(C)NC(=O)COC(=O)/C=C/c1ccc(SC)cc1
InChIInChI=1S/C17H23NO3S/c1-5-17(2,3)18-15(19)12-21-16(20)11-8-13-6-9-14(22-4)10-7-13/h6-11H,5,12H2,1-4H3,(H,18,19)/b11-8+
InChIKeyMKPPTEZIWCHMEO-DHZHZOJOSA-N
XLogP3.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 9010200
[2-(tert-butylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2508922
methyl 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6624383
[2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953278
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2518994
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953332
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287846
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 3876448
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 42902582
[2-(3-cyanoanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953297
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 3968436
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6213361

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (CID 8884344) is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is CCC(C)(C)NC(=O)COC(=O)/C=C/c1ccc(SC)cc1.
What is the InChIKey of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is MKPPTEZIWCHMEO-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-5-17(2,3)18-15(19)12-21-16(20)11-8-13-6-9-14(22-4)10-7-13/h6-11H,5,12H2,1-4H3,(H,18,19)/b11-8+.
What are the key properties of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 321.44 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 8884344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).