methyl (Z)-3,4-diamino-4-oxobut-2-enoate

C5H8N2O3 — CID 15312014

IUPACmethyl (Z)-3,4-diamino-4-oxobut-2-enoate
SMILESCOC(=O)/C=C(\N)C(N)=O
InChIInChI=1S/C5H8N2O3/c1-10-4(8)2-3(6)5(7)9/h2H,6H2,1H3,(H2,7,9)/b3-2-
InChIKeyULUSNUXNECOEJJ-IHWYPQMZSA-N
MW144.13 g/mol
LogP-1.51
Rot. Bonds2

About methyl (Z)-3,4-diamino-4-oxobut-2-enoate

methyl (Z)-3,4-diamino-4-oxobut-2-enoate (PubChem CID 15312014) has the molecular formula C5H8N2O3 and a molecular weight of 144.13 g/mol. Its IUPAC name is methyl (Z)-3,4-diamino-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3,4-diamino-4-oxobut-2-enoate
PubChem CID15312014
Molecular FormulaC5H8N2O3
Molecular Weight144.13 g/mol
Exact Mass144.05
IUPAC Namemethyl (Z)-3,4-diamino-4-oxobut-2-enoate
SMILESCOC(=O)/C=C(\N)C(N)=O
InChIInChI=1S/C5H8N2O3/c1-10-4(8)2-3(6)5(7)9/h2H,6H2,1H3,(H2,7,9)/b3-2-
InChIKeyULUSNUXNECOEJJ-IHWYPQMZSA-N
XLogP-1.51
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-1.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,4-diamino-4-oxobut-2-enoate
CID 73191610
methyl 3-amino-4,4-difluorobut-2-enoate
CID 130897688
methyl (E)-3-amino-4-fluorobut-2-enoate
CID 19988854
methyl (Z)-3-amino-4-(cyclohexylamino)-4-oxobut-2-enoate
CID 16647731
methyl 3-hydroxy-3-methoxyprop-2-enoate
CID 610944
methyl 3-hydroxybut-2-enoate
CID 54691070
methyl (2E)-3,4-dimethylpenta-2,4-dienoate
CID 12685430
methyl (2Z)-3-amino-4-methylhexa-2,5-dienoate
CID 15857172
dimethyl 2-methylbut-2-enedioate
CID 12045
3-amino-4-methoxy-4-oxobut-2-enoic acid
CID 149437355
methyl (Z)-3-methylpent-2-enoate
CID 12524083
methyl (E)-3-methyl-4-oxobut-2-enoate
CID 10953519

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3,4-diamino-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-3,4-diamino-4-oxobut-2-enoate (CID 15312014) is methyl (Z)-3,4-diamino-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-3,4-diamino-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-3,4-diamino-4-oxobut-2-enoate is COC(=O)/C=C(\N)C(N)=O.
What is the InChIKey of methyl (Z)-3,4-diamino-4-oxobut-2-enoate?
The InChIKey is ULUSNUXNECOEJJ-IHWYPQMZSA-N. The full InChI is InChI=1S/C5H8N2O3/c1-10-4(8)2-3(6)5(7)9/h2H,6H2,1H3,(H2,7,9)/b3-2-.
What are the key properties of methyl (Z)-3,4-diamino-4-oxobut-2-enoate?
methyl (Z)-3,4-diamino-4-oxobut-2-enoate has a molecular weight of 144.13 g/mol, XLogP of -1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3,4-diamino-4-oxobut-2-enoate is sourced from PubChem (CID 15312014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).