methyl 2-ethyl-4-(3-methylsulfinylpropylamino)but-2-enoate

C11H21NO3S — CID 103264976

IUPACmethyl 2-ethyl-4-(3-methylsulfinylpropylamino)but-2-enoate
SMILESCCC(=CCNCCCS(C)=O)C(=O)OC
InChIInChI=1S/C11H21NO3S/c1-4-10(11(13)15-2)6-8-12-7-5-9-16(3)14/h6,12H,4-5,7-9H2,1-3H3
InChIKeySNYQFPCCBOWSHU-UHFFFAOYSA-N
MW247.36 g/mol
LogP0.85
Rot. Bonds8

About methyl 2-ethyl-4-(3-methylsulfinylpropylamino)but-2-enoate

methyl 2-ethyl-4-(3-methylsulfinylpropylamino)but-2-enoate (PubChem CID 103264976) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is methyl 2-ethyl-4-(3-methylsulfinylpropylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(3-methylsulfinylpropylamino)but-2-enoate
PubChem CID103264976
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Namemethyl 2-ethyl-4-(3-methylsulfinylpropylamino)but-2-enoate
SMILESCCC(=CCNCCCS(C)=O)C(=O)OC
InChIInChI=1S/C11H21NO3S/c1-4-10(11(13)15-2)6-8-12-7-5-9-16(3)14/h6,12H,4-5,7-9H2,1-3H3
InChIKeySNYQFPCCBOWSHU-UHFFFAOYSA-N
XLogP0.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(4-amino-4-oxobutyl)amino]-2-ethylbut-2-enoate
CID 103239746
methyl 2-ethyl-4-(4-methylsulfanylbutylamino)but-2-enoate
CID 103264046
methyl 2-ethyl-4-(4-methylsulfinylbutan-2-ylamino)but-2-enoate
CID 103267831
methyl (Z)-4-[(4-ethoxy-4-oxobutyl)amino]-2-ethylbut-2-enoate
CID 103252912
methyl 2-ethyl-4-(2-pyrrolidin-1-ylethylamino)but-2-enoate
CID 103248832
methyl 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate
CID 103231152
methyl 4-[(2-amino-2-oxoethyl)amino]-2-ethylbut-2-enoate
CID 103235215
methyl (Z)-4-(2-ethylsulfinylethylamino)-2-methylbut-2-enoate
CID 103266852
methyl (Z)-2-ethyl-4-[2-(3-fluorophenyl)ethylamino]but-2-enoate
CID 103239050
methyl 4-(tert-butylamino)-2-ethylbut-2-enoate
CID 103235173
methyl 2-ethyl-4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]but-2-enoate
CID 103239189
methyl 2-ethyl-4-[(1-hydroxycyclobutyl)methylamino]but-2-enoate
CID 103268373

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-(3-methylsulfinylpropylamino)but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-(3-methylsulfinylpropylamino)but-2-enoate (CID 103264976) is methyl 2-ethyl-4-(3-methylsulfinylpropylamino)but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-(3-methylsulfinylpropylamino)but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-(3-methylsulfinylpropylamino)but-2-enoate is CCC(=CCNCCCS(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(3-methylsulfinylpropylamino)but-2-enoate?
The InChIKey is SNYQFPCCBOWSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-4-10(11(13)15-2)6-8-12-7-5-9-16(3)14/h6,12H,4-5,7-9H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-(3-methylsulfinylpropylamino)but-2-enoate?
methyl 2-ethyl-4-(3-methylsulfinylpropylamino)but-2-enoate has a molecular weight of 247.36 g/mol, XLogP of 0.85, 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-(3-methylsulfinylpropylamino)but-2-enoate is sourced from PubChem (CID 103264976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).