methyl (Z)-4-[[3-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,2-dimethylpropyl]amino]-4-oxobut-2-enoate

C15H22N2O6 — CID 58670461

IUPACmethyl (Z)-4-[[3-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,2-dimethylpropyl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C\C(=O)NCC(C)(C)CNC(=O)/C=C\C(=O)OC
InChIInChI=1S/C15H22N2O6/c1-15(2,9-16-11(18)5-7-13(20)22-3)10-17-12(19)6-8-14(21)23-4/h5-8H,9-10H2,1-4H3,(H,16,18)(H,17,19)/b7-5-,8-6-
InChIKeyRAUNEVWJKRKEJU-SFECMWDFSA-N
MW326.35 g/mol
LogP-0.30
Rot. Bonds8

About methyl (Z)-4-[[3-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,2-dimethylpropyl]amino]-4-oxobut-2-enoate

methyl (Z)-4-[[3-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,2-dimethylpropyl]amino]-4-oxobut-2-enoate (PubChem CID 58670461) has the molecular formula C15H22N2O6 and a molecular weight of 326.35 g/mol. Its IUPAC name is methyl (Z)-4-[[3-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,2-dimethylpropyl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[[3-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,2-dimethylpropyl]amino]-4-oxobut-2-enoate
PubChem CID58670461
Molecular FormulaC15H22N2O6
Molecular Weight326.35 g/mol
Exact Mass326.15
IUPAC Namemethyl (Z)-4-[[3-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,2-dimethylpropyl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C\C(=O)NCC(C)(C)CNC(=O)/C=C\C(=O)OC
InChIInChI=1S/C15H22N2O6/c1-15(2,9-16-11(18)5-7-13(20)22-3)10-17-12(19)6-8-14(21)23-4/h5-8H,9-10H2,1-4H3,(H,16,18)(H,17,19)/b7-5-,8-6-
InChIKeyRAUNEVWJKRKEJU-SFECMWDFSA-N
XLogP-0.30
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-4-[[3-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,2-dimethylpropyl]amino]-4-oxobut-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

methyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride
CID 118726791
Methyl N-butylmaleamate
CID 1820307
Maleamic acid, N-hexyl-, methyl ester
CID 6442503
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
methyl (Z)-4-(ethylamino)-4-oxobut-2-enoate
CID 6443387
4-Acetylaminobut-2-enoic acid, methyl ester
CID 5364868
methyl (E)-4-(2-methylpropylamino)-4-oxobut-2-enoate
CID 44603263
Diethyl fumaramate
CID 21318469
(E)-4-[3-(diethylazaniumyl)propylamino]-4-oxobut-2-enoate
CID 1678791
ethyl (E)-4-[5-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]pentylamino]-4-oxobut-2-enoate
CID 10784315
methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate
CID 118726794

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[[3-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,2-dimethylpropyl]amino]-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-4-[[3-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,2-dimethylpropyl]amino]-4-oxobut-2-enoate (CID 58670461) is methyl (Z)-4-[[3-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,2-dimethylpropyl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[[3-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,2-dimethylpropyl]amino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-4-[[3-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,2-dimethylpropyl]amino]-4-oxobut-2-enoate is COC(=O)/C=C\C(=O)NCC(C)(C)CNC(=O)/C=C\C(=O)OC.
What is the InChIKey of methyl (Z)-4-[[3-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,2-dimethylpropyl]amino]-4-oxobut-2-enoate?
The InChIKey is RAUNEVWJKRKEJU-SFECMWDFSA-N. The full InChI is InChI=1S/C15H22N2O6/c1-15(2,9-16-11(18)5-7-13(20)22-3)10-17-12(19)6-8-14(21)23-4/h5-8H,9-10H2,1-4H3,(H,16,18)(H,17,19)/b7-5-,8-6-.
What are the key properties of methyl (Z)-4-[[3-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,2-dimethylpropyl]amino]-4-oxobut-2-enoate?
methyl (Z)-4-[[3-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,2-dimethylpropyl]amino]-4-oxobut-2-enoate has a molecular weight of 326.35 g/mol, XLogP of -0.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[[3-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,2-dimethylpropyl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 58670461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).