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

C13H20N2O4 — CID 59532885

IUPACpropan-2-yl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate
SMILESC=C(C)C(=O)NCCNC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C13H20N2O4/c1-9(2)13(18)15-8-7-14-11(16)5-6-12(17)19-10(3)4/h5-6,10H,1,7-8H2,2-4H3,(H,14,16)(H,15,18)/b6-5+
InChIKeyIHVUNDQPFVGVTM-AATRIKPKSA-N
MW268.31 g/mol
LogP0.30
Rot. Bonds7

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

propan-2-yl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate (PubChem CID 59532885) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is propan-2-yl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate
PubChem CID59532885
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Namepropan-2-yl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate
SMILESC=C(C)C(=O)NCCNC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C13H20N2O4/c1-9(2)13(18)15-8-7-14-11(16)5-6-12(17)19-10(3)4/h5-6,10H,1,7-8H2,2-4H3,(H,14,16)(H,15,18)/b6-5+
InChIKeyIHVUNDQPFVGVTM-AATRIKPKSA-N
XLogP0.30
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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

ethyl (E)-4-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobut-2-enoate
CID 139053258
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
Ethyl 4-(2-methylpropylamino)-4-oxobut-2-enoate
CID 53993875
2-Methylpropyl 4-oxo-4-(propylamino)but-2-enoate
CID 54319829
2-Methylpropyl 4-(2-methylpropylamino)-4-oxobut-2-enoate
CID 54412381
1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 58298913
methyl (E)-4-[2-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobut-2-enoate
CID 58348954
4-(propanoylamino)butyl (E)-4-propan-2-yloxybut-2-enoate
CID 58451776
1-O-[4-(2-methylprop-2-enoylamino)butyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 59532827
propan-2-yl (E)-4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobut-2-enoate
CID 59532834
4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate
CID 59532871

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate?
The IUPAC name of propan-2-yl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate (CID 59532885) is propan-2-yl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate.
What is the SMILES notation for propan-2-yl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate?
The canonical SMILES for propan-2-yl (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(C)C.
What is the InChIKey of propan-2-yl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate?
The InChIKey is IHVUNDQPFVGVTM-AATRIKPKSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-9(2)13(18)15-8-7-14-11(16)5-6-12(17)19-10(3)4/h5-6,10H,1,7-8H2,2-4H3,(H,14,16)(H,15,18)/b6-5+.
What are the key properties of propan-2-yl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate?
propan-2-yl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate has a molecular weight of 268.31 g/mol, XLogP of 0.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 59532885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).