methyl 4-[(4-amino-4-oxobutyl)amino]-2-ethylbut-2-enoate

C11H20N2O3 — CID 103239746

IUPACmethyl 4-[(4-amino-4-oxobutyl)amino]-2-ethylbut-2-enoate
SMILESCCC(=CCNCCCC(N)=O)C(=O)OC
InChIInChI=1S/C11H20N2O3/c1-3-9(11(15)16-2)6-8-13-7-4-5-10(12)14/h6,13H,3-5,7-8H2,1-2H3,(H2,12,14)
InChIKeyYDPHFTVNOWFFNU-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.35
Rot. Bonds8

About methyl 4-[(4-amino-4-oxobutyl)amino]-2-ethylbut-2-enoate

methyl 4-[(4-amino-4-oxobutyl)amino]-2-ethylbut-2-enoate (PubChem CID 103239746) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 4-[(4-amino-4-oxobutyl)amino]-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[(4-amino-4-oxobutyl)amino]-2-ethylbut-2-enoate
PubChem CID103239746
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Namemethyl 4-[(4-amino-4-oxobutyl)amino]-2-ethylbut-2-enoate
SMILESCCC(=CCNCCCC(N)=O)C(=O)OC
InChIInChI=1S/C11H20N2O3/c1-3-9(11(15)16-2)6-8-13-7-4-5-10(12)14/h6,13H,3-5,7-8H2,1-2H3,(H2,12,14)
InChIKeyYDPHFTVNOWFFNU-UHFFFAOYSA-N
XLogP0.35
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.35
H-Bond Donors ≤ 52
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 (Z)-4-[(4-ethoxy-4-oxobutyl)amino]-2-ethylbut-2-enoate
CID 103252912
methyl 4-[(2-amino-2-oxoethyl)amino]-2-ethylbut-2-enoate
CID 103235215
methyl 2-ethyl-4-(4-methylsulfanylbutylamino)but-2-enoate
CID 103264046
methyl 2-ethyl-4-(3-methylsulfinylpropylamino)but-2-enoate
CID 103264976
methyl 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate
CID 103231152
methyl 2-ethyl-4-(2-pyrrolidin-1-ylethylamino)but-2-enoate
CID 103248832
methyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-ethylbut-2-enoate
CID 103242985
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
methyl 2-ethyl-4-[(2-hydroxycyclopentyl)methylamino]but-2-enoate
CID 103255169

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-amino-4-oxobutyl)amino]-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-[(4-amino-4-oxobutyl)amino]-2-ethylbut-2-enoate (CID 103239746) is methyl 4-[(4-amino-4-oxobutyl)amino]-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-[(4-amino-4-oxobutyl)amino]-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-[(4-amino-4-oxobutyl)amino]-2-ethylbut-2-enoate is CCC(=CCNCCCC(N)=O)C(=O)OC.
What is the InChIKey of methyl 4-[(4-amino-4-oxobutyl)amino]-2-ethylbut-2-enoate?
The InChIKey is YDPHFTVNOWFFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-3-9(11(15)16-2)6-8-13-7-4-5-10(12)14/h6,13H,3-5,7-8H2,1-2H3,(H2,12,14).
What are the key properties of methyl 4-[(4-amino-4-oxobutyl)amino]-2-ethylbut-2-enoate?
methyl 4-[(4-amino-4-oxobutyl)amino]-2-ethylbut-2-enoate has a molecular weight of 228.29 g/mol, XLogP of 0.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-amino-4-oxobutyl)amino]-2-ethylbut-2-enoate is sourced from PubChem (CID 103239746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).