propan-2-yl (E)-4-oxo-4-[2-(prop-2-enoylamino)ethylamino]but-2-enoate

C12H18N2O4 — CID 59532920

IUPACpropan-2-yl (E)-4-oxo-4-[2-(prop-2-enoylamino)ethylamino]but-2-enoate
SMILESC=CC(=O)NCCNC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C12H18N2O4/c1-4-10(15)13-7-8-14-11(16)5-6-12(17)18-9(2)3/h4-6,9H,1,7-8H2,2-3H3,(H,13,15)(H,14,16)/b6-5+
InChIKeyLIRWOANQLNKRAV-AATRIKPKSA-N
MW254.29 g/mol
LogP-0.09
Rot. Bonds7

About propan-2-yl (E)-4-oxo-4-[2-(prop-2-enoylamino)ethylamino]but-2-enoate

propan-2-yl (E)-4-oxo-4-[2-(prop-2-enoylamino)ethylamino]but-2-enoate (PubChem CID 59532920) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is propan-2-yl (E)-4-oxo-4-[2-(prop-2-enoylamino)ethylamino]but-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-4-oxo-4-[2-(prop-2-enoylamino)ethylamino]but-2-enoate
PubChem CID59532920
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Namepropan-2-yl (E)-4-oxo-4-[2-(prop-2-enoylamino)ethylamino]but-2-enoate
SMILESC=CC(=O)NCCNC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C12H18N2O4/c1-4-10(15)13-7-8-14-11(16)5-6-12(17)18-9(2)3/h4-6,9H,1,7-8H2,2-3H3,(H,13,15)(H,14,16)/b6-5+
InChIKeyLIRWOANQLNKRAV-AATRIKPKSA-N
XLogP-0.09
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.09
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 propan-2-yl (E)-4-oxo-4-[2-(prop-2-enoylamino)ethylamino]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

ethyl (E)-4-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobut-2-enoate
CID 139053258
ethyl (E)-4-oxo-4-(propan-2-ylamino)but-2-enoate
CID 157464260
Diethyl fumaramate
CID 21318469
isopropyl N-isopropyl fumaramate
CID 101839079
ethyl (E)-4-[5-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]pentylamino]-4-oxobut-2-enoate
CID 10784315
diethyl (2E,2'E)-4,4'-(hexane-1,6-diyldiimino)bis(4-oxobut-2-enoate)
CID 5953813
(E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxypropyl]amino]ethylamino]-4-oxobut-2-enoic acid
CID 18730698
ethyl (E)-4-oxo-4-(propylamino)but-2-enoate
CID 21318468
Propyl 4-oxo-4-(propylamino)but-2-enoate
CID 53666829
Ethyl 4-(ethylamino)-4-oxobut-2-enoate
CID 53890976
Ethyl 4-oxo-4-(propylamino)but-2-enoate
CID 53924418
Ethyl 4-(butylamino)-4-oxobut-2-enoate
CID 53941297

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-4-oxo-4-[2-(prop-2-enoylamino)ethylamino]but-2-enoate?
The IUPAC name of propan-2-yl (E)-4-oxo-4-[2-(prop-2-enoylamino)ethylamino]but-2-enoate (CID 59532920) is propan-2-yl (E)-4-oxo-4-[2-(prop-2-enoylamino)ethylamino]but-2-enoate.
What is the SMILES notation for propan-2-yl (E)-4-oxo-4-[2-(prop-2-enoylamino)ethylamino]but-2-enoate?
The canonical SMILES for propan-2-yl (E)-4-oxo-4-[2-(prop-2-enoylamino)ethylamino]but-2-enoate is C=CC(=O)NCCNC(=O)/C=C/C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (E)-4-oxo-4-[2-(prop-2-enoylamino)ethylamino]but-2-enoate?
The InChIKey is LIRWOANQLNKRAV-AATRIKPKSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-4-10(15)13-7-8-14-11(16)5-6-12(17)18-9(2)3/h4-6,9H,1,7-8H2,2-3H3,(H,13,15)(H,14,16)/b6-5+.
What are the key properties of propan-2-yl (E)-4-oxo-4-[2-(prop-2-enoylamino)ethylamino]but-2-enoate?
propan-2-yl (E)-4-oxo-4-[2-(prop-2-enoylamino)ethylamino]but-2-enoate has a molecular weight of 254.29 g/mol, XLogP of -0.09, 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-oxo-4-[2-(prop-2-enoylamino)ethylamino]but-2-enoate is sourced from PubChem (CID 59532920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).