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

C13H20N2O4 — CID 88563966

IUPACmethyl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate
SMILESC=C(C)C(=O)NCCCCNC(=O)/C=C/C(=O)OC
InChIInChI=1S/C13H20N2O4/c1-10(2)13(18)15-9-5-4-8-14-11(16)6-7-12(17)19-3/h6-7H,1,4-5,8-9H2,2-3H3,(H,14,16)(H,15,18)/b7-6+
InChIKeyZNHSVGFLVGJPJD-VOTSOKGWSA-N
MW268.31 g/mol
LogP0.30
Rot. Bonds8

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

methyl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate (PubChem CID 88563966) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate
PubChem CID88563966
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Namemethyl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate
SMILESC=C(C)C(=O)NCCCCNC(=O)/C=C/C(=O)OC
InChIInChI=1S/C13H20N2O4/c1-10(2)13(18)15-9-5-4-8-14-11(16)6-7-12(17)19-3/h6-7H,1,4-5,8-9H2,2-3H3,(H,14,16)(H,15,18)/b7-6+
InChIKeyZNHSVGFLVGJPJD-VOTSOKGWSA-N
XLogP0.30
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.30
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 (E)-4-[[(2R)-2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate
CID 90675751
Methyl N-butylmaleamate
CID 1820307
Maleamic acid, N-hexyl-, methyl ester
CID 6442503
N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate
CID 44148437
NIPAM methyl methacrylate
CID 87918426
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
4-Acetylaminobut-2-enoic acid, methyl ester
CID 5364868
methyl (E)-4-(2-methylpropylamino)-4-oxobut-2-enoate
CID 44603263
butyl (2E,4Z)-5-methyl-6-oxo-6-(propan-2-ylamino)hexa-2,4-dienoate
CID 138965501
ethyl (E)-4-[5-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]pentylamino]-4-oxobut-2-enoate
CID 10784315

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate (CID 88563966) is methyl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate is C=C(C)C(=O)NCCCCNC(=O)/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate?
The InChIKey is ZNHSVGFLVGJPJD-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-10(2)13(18)15-9-5-4-8-14-11(16)6-7-12(17)19-3/h6-7H,1,4-5,8-9H2,2-3H3,(H,14,16)(H,15,18)/b7-6+.
What are the key properties of methyl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate?
methyl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate has a molecular weight of 268.31 g/mol, XLogP of 0.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 88563966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).