methyl (Z)-4-[2-(carbamoylamino)ethylamino]-4-oxobut-2-enoate

C8H13N3O4 — CID 178101939

IUPACmethyl (Z)-4-[2-(carbamoylamino)ethylamino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C\C(=O)NCCNC(N)=O
InChIInChI=1S/C8H13N3O4/c1-15-7(13)3-2-6(12)10-4-5-11-8(9)14/h2-3H,4-5H2,1H3,(H,10,12)(H3,9,11,14)/b3-2-
InChIKeyJQCMDNVXNQVLHZ-IHWYPQMZSA-N
MW215.21 g/mol
LogP-1.50
Rot. Bonds5

About methyl (Z)-4-[2-(carbamoylamino)ethylamino]-4-oxobut-2-enoate

methyl (Z)-4-[2-(carbamoylamino)ethylamino]-4-oxobut-2-enoate (PubChem CID 178101939) has the molecular formula C8H13N3O4 and a molecular weight of 215.21 g/mol. Its IUPAC name is methyl (Z)-4-[2-(carbamoylamino)ethylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[2-(carbamoylamino)ethylamino]-4-oxobut-2-enoate
PubChem CID178101939
Molecular FormulaC8H13N3O4
Molecular Weight215.21 g/mol
Exact Mass215.09
IUPAC Namemethyl (Z)-4-[2-(carbamoylamino)ethylamino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C\C(=O)NCCNC(N)=O
InChIInChI=1S/C8H13N3O4/c1-15-7(13)3-2-6(12)10-4-5-11-8(9)14/h2-3H,4-5H2,1H3,(H,10,12)(H3,9,11,14)/b3-2-
InChIKeyJQCMDNVXNQVLHZ-IHWYPQMZSA-N
XLogP-1.50
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
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 (Z)-4-[2-(carbamoylamino)ethylamino]-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

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[2-(carbamoylamino)ethylamino]-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-4-[2-(carbamoylamino)ethylamino]-4-oxobut-2-enoate (CID 178101939) is methyl (Z)-4-[2-(carbamoylamino)ethylamino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[2-(carbamoylamino)ethylamino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-4-[2-(carbamoylamino)ethylamino]-4-oxobut-2-enoate is COC(=O)/C=C\C(=O)NCCNC(N)=O.
What is the InChIKey of methyl (Z)-4-[2-(carbamoylamino)ethylamino]-4-oxobut-2-enoate?
The InChIKey is JQCMDNVXNQVLHZ-IHWYPQMZSA-N. The full InChI is InChI=1S/C8H13N3O4/c1-15-7(13)3-2-6(12)10-4-5-11-8(9)14/h2-3H,4-5H2,1H3,(H,10,12)(H3,9,11,14)/b3-2-.
What are the key properties of methyl (Z)-4-[2-(carbamoylamino)ethylamino]-4-oxobut-2-enoate?
methyl (Z)-4-[2-(carbamoylamino)ethylamino]-4-oxobut-2-enoate has a molecular weight of 215.21 g/mol, XLogP of -1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[2-(carbamoylamino)ethylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 178101939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).