methyl 2-ethyl-4-(4-methylsulfanylbutan-2-ylamino)but-2-enoate

C12H23NO2S — CID 103265850

IUPACmethyl 2-ethyl-4-(4-methylsulfanylbutan-2-ylamino)but-2-enoate
SMILESCCC(=CCNC(C)CCSC)C(=O)OC
InChIInChI=1S/C12H23NO2S/c1-5-11(12(14)15-3)6-8-13-10(2)7-9-16-4/h6,10,13H,5,7-9H2,1-4H3
InChIKeyANULXEKUAOMBRR-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.23
Rot. Bonds8

About methyl 2-ethyl-4-(4-methylsulfanylbutan-2-ylamino)but-2-enoate

methyl 2-ethyl-4-(4-methylsulfanylbutan-2-ylamino)but-2-enoate (PubChem CID 103265850) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is methyl 2-ethyl-4-(4-methylsulfanylbutan-2-ylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(4-methylsulfanylbutan-2-ylamino)but-2-enoate
PubChem CID103265850
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Namemethyl 2-ethyl-4-(4-methylsulfanylbutan-2-ylamino)but-2-enoate
SMILESCCC(=CCNC(C)CCSC)C(=O)OC
InChIInChI=1S/C12H23NO2S/c1-5-11(12(14)15-3)6-8-13-10(2)7-9-16-4/h6,10,13H,5,7-9H2,1-4H3
InChIKeyANULXEKUAOMBRR-UHFFFAOYSA-N
XLogP2.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.23
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

methyl 2-ethyl-4-(1-hydroxypropan-2-ylamino)but-2-enoate
CID 103238289
methyl 2-ethyl-4-(4-methylsulfinylbutan-2-ylamino)but-2-enoate
CID 103267831
methyl (Z)-2-ethyl-4-(4-phenylbutan-2-ylamino)but-2-enoate
CID 103246045
methyl 2-ethyl-4-(4-methylsulfanylbutylamino)but-2-enoate
CID 103264046
methyl (Z)-2-ethyl-4-(2-methylpentan-3-ylamino)but-2-enoate
CID 103244160
methyl (Z)-2-ethyl-4-(hex-1-yn-3-ylamino)but-2-enoate
CID 106231927
methyl 2-ethyl-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]but-2-enoate
CID 103245755
methyl (Z)-2-ethyl-4-(1-thiophen-2-ylpropan-2-ylamino)but-2-enoate
CID 103251832
methyl (Z)-2-ethyl-4-(pent-1-yn-3-ylamino)but-2-enoate
CID 106231869
methyl (Z)-4-[1-(2-chlorophenyl)ethylamino]-2-ethylbut-2-enoate
CID 103245792
methyl 2-bromo-3-(4-methylsulfanylbutan-2-ylamino)propanoate
CID 103265842
methyl 2-methyl-4-(6-methylheptan-2-ylamino)but-2-enoate
CID 103247233

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-(4-methylsulfanylbutan-2-ylamino)but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-(4-methylsulfanylbutan-2-ylamino)but-2-enoate (CID 103265850) is methyl 2-ethyl-4-(4-methylsulfanylbutan-2-ylamino)but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-(4-methylsulfanylbutan-2-ylamino)but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-(4-methylsulfanylbutan-2-ylamino)but-2-enoate is CCC(=CCNC(C)CCSC)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(4-methylsulfanylbutan-2-ylamino)but-2-enoate?
The InChIKey is ANULXEKUAOMBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-5-11(12(14)15-3)6-8-13-10(2)7-9-16-4/h6,10,13H,5,7-9H2,1-4H3.
What are the key properties of methyl 2-ethyl-4-(4-methylsulfanylbutan-2-ylamino)but-2-enoate?
methyl 2-ethyl-4-(4-methylsulfanylbutan-2-ylamino)but-2-enoate has a molecular weight of 245.39 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-(4-methylsulfanylbutan-2-ylamino)but-2-enoate is sourced from PubChem (CID 103265850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).