methyl 2-ethyl-4-(4-methylsulfanylbutylamino)but-2-enoate

C12H23NO2S — CID 103264046

IUPACmethyl 2-ethyl-4-(4-methylsulfanylbutylamino)but-2-enoate
SMILESCCC(=CCNCCCCSC)C(=O)OC
InChIInChI=1S/C12H23NO2S/c1-4-11(12(14)15-2)7-9-13-8-5-6-10-16-3/h7,13H,4-6,8-10H2,1-3H3
InChIKeyXGJPQVNFVVFXAQ-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.23
Rot. Bonds9

About methyl 2-ethyl-4-(4-methylsulfanylbutylamino)but-2-enoate

methyl 2-ethyl-4-(4-methylsulfanylbutylamino)but-2-enoate (PubChem CID 103264046) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is methyl 2-ethyl-4-(4-methylsulfanylbutylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(4-methylsulfanylbutylamino)but-2-enoate
PubChem CID103264046
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Namemethyl 2-ethyl-4-(4-methylsulfanylbutylamino)but-2-enoate
SMILESCCC(=CCNCCCCSC)C(=O)OC
InChIInChI=1S/C12H23NO2S/c1-4-11(12(14)15-2)7-9-13-8-5-6-10-16-3/h7,13H,4-6,8-10H2,1-3H3
InChIKeyXGJPQVNFVVFXAQ-UHFFFAOYSA-N
XLogP2.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-ethyl-4-(4-methylsulfanylbutylamino)but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(4-amino-4-oxobutyl)amino]-2-ethylbut-2-enoate
CID 103239746
methyl 2-ethyl-4-(3-methylsulfinylpropylamino)but-2-enoate
CID 103264976
methyl (Z)-4-[(4-ethoxy-4-oxobutyl)amino]-2-ethylbut-2-enoate
CID 103252912
methyl 2-ethyl-4-(4-methylsulfanylbutan-2-ylamino)but-2-enoate
CID 103265850
methyl 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate
CID 103231152
methyl 4-[(2-amino-2-oxoethyl)amino]-2-ethylbut-2-enoate
CID 103235215
methyl 2-ethyl-4-(2-pyrrolidin-1-ylethylamino)but-2-enoate
CID 103248832
3-methyl-N-(3-methylsulfanylpropyl)but-2-en-1-amine
CID 106547202
methyl 4-(tert-butylamino)-2-ethylbut-2-enoate
CID 103235173
methyl 2-ethyl-4-[(1-hydroxycyclobutyl)methylamino]but-2-enoate
CID 103268373
methyl 2-ethyl-4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]but-2-enoate
CID 103239189
methyl 2-ethyl-4-[(2-methylcyclopropyl)methylamino]but-2-enoate
CID 103265291

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-(4-methylsulfanylbutylamino)but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-(4-methylsulfanylbutylamino)but-2-enoate (CID 103264046) is methyl 2-ethyl-4-(4-methylsulfanylbutylamino)but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-(4-methylsulfanylbutylamino)but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-(4-methylsulfanylbutylamino)but-2-enoate is CCC(=CCNCCCCSC)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(4-methylsulfanylbutylamino)but-2-enoate?
The InChIKey is XGJPQVNFVVFXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-4-11(12(14)15-2)7-9-13-8-5-6-10-16-3/h7,13H,4-6,8-10H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-(4-methylsulfanylbutylamino)but-2-enoate?
methyl 2-ethyl-4-(4-methylsulfanylbutylamino)but-2-enoate has a molecular weight of 245.39 g/mol, XLogP of 2.23, 9 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-methylsulfanylbutylamino)but-2-enoate is sourced from PubChem (CID 103264046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).