methyl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate

C11H16N2O4 — CID 88563963

IUPACmethyl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate
SMILESC=C(C)C(=O)NCCNC(=O)/C=C/C(=O)OC
InChIInChI=1S/C11H16N2O4/c1-8(2)11(16)13-7-6-12-9(14)4-5-10(15)17-3/h4-5H,1,6-7H2,2-3H3,(H,12,14)(H,13,16)/b5-4+
InChIKeyZDPBLPQWTXOKHQ-SNAWJCMRSA-N
MW240.26 g/mol
LogP-0.48
Rot. Bonds6

About methyl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate

methyl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate (PubChem CID 88563963) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is methyl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate
PubChem CID88563963
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Namemethyl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate
SMILESC=C(C)C(=O)NCCNC(=O)/C=C/C(=O)OC
InChIInChI=1S/C11H16N2O4/c1-8(2)11(16)13-7-6-12-9(14)4-5-10(15)17-3/h4-5H,1,6-7H2,2-3H3,(H,12,14)(H,13,16)/b5-4+
InChIKeyZDPBLPQWTXOKHQ-SNAWJCMRSA-N
XLogP-0.48
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.48
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'}

Analyze methyl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate with MolForge

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Related Compounds

N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoic acid
CID 25245025
2-Butenoic acid, 4-[[(2S)-2,3-diamino-3-oxopropyl]amino]-4-oxo-, methyl ester, hydrochloride (1:1), (2E)-
CID 118726790
methyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride
CID 118726791
methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride
CID 118726793
ethyl (E)-4-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobut-2-enoate
CID 139053258
N-propyl methyl maleamate
CID 88794297
3-((E)-2-Methylbut-2-enamido)propyl (E)-2-methylbut-2-enoate
CID 91698164
4-((E)-2-Methylbut-2-enamido)butyl (E)-2-methylbut-2-enoate
CID 91698169
methyl (E)-4-(2-methylpropylamino)-4-oxobut-2-enoate
CID 44603263
methyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate
CID 134977464
methyl (E)-4-[[(2S)-2,3-diamino-3-oxopropyl]amino]-4-oxobut-2-enoate
CID 71664335
methyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate
CID 118726792

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate (CID 88563963) is methyl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate is C=C(C)C(=O)NCCNC(=O)/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate?
The InChIKey is ZDPBLPQWTXOKHQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-8(2)11(16)13-7-6-12-9(14)4-5-10(15)17-3/h4-5H,1,6-7H2,2-3H3,(H,12,14)(H,13,16)/b5-4+.
What are the key properties of methyl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate?
methyl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate has a molecular weight of 240.26 g/mol, XLogP of -0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 88563963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).