2-amino-4-imino-4-methoxybut-2-enoic acid

C5H8N2O3 — CID 174379959

IUPAC2-amino-4-imino-4-methoxybut-2-enoic acid
SMILES[H]/N=C(/C=C(N)C(=O)O)OC
InChIInChI=1S/C5H8N2O3/c1-10-4(7)2-3(6)5(8)9/h2,7H,6H2,1H3,(H,8,9)/b3-2?,7-4-
InChIKeyXHFKHLODOCKJFO-JZABDGQBSA-N
MW144.13 g/mol
LogP-0.46
Rot. Bonds2

About 2-amino-4-imino-4-methoxybut-2-enoic acid

2-amino-4-imino-4-methoxybut-2-enoic acid (PubChem CID 174379959) has the molecular formula C5H8N2O3 and a molecular weight of 144.13 g/mol. Its IUPAC name is 2-amino-4-imino-4-methoxybut-2-enoic acid.

Molecular Properties

Compound Name2-amino-4-imino-4-methoxybut-2-enoic acid
PubChem CID174379959
Molecular FormulaC5H8N2O3
Molecular Weight144.13 g/mol
Exact Mass144.05
IUPAC Name2-amino-4-imino-4-methoxybut-2-enoic acid
SMILES[H]/N=C(/C=C(N)C(=O)O)OC
InChIInChI=1S/C5H8N2O3/c1-10-4(7)2-3(6)5(8)9/h2,7H,6H2,1H3,(H,8,9)/b3-2?,7-4-
InChIKeyXHFKHLODOCKJFO-JZABDGQBSA-N
XLogP-0.46
TPSA96.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-chloro-4-imino-4-methoxy-1-oxobut-2-en-2-yl]oxidanium
CID 163762488
2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 154028323
(E)-2-amino-4-oxopent-2-enoic acid
CID 45085327
methyl (Z)-2-amino-4-iminobut-2-enoate
CID 144672680
methyl (E)-4-aminooxy-4-iminobut-2-enoate
CID 138721092
3-amino-4-methoxy-4-oxobut-2-enoic acid
CID 149437355
methyl 3-amino-3-imino-2,2-dimethylpropanoate;hydrochloride
CID 170558694
methyl (E)-2-aminobut-2-enoate
CID 19894054
(Z)-4-amino-6-ethoxy-2-imino-6-oxohex-3-enoic acid
CID 142996179
(Z)-2-amino-4,4,4-trichlorobut-2-enoic acid
CID 88673838
methyl (Z)-3,4-diamino-4-oxobut-2-enoate
CID 15312014
methyl carbamate;2-methylprop-2-enoic acid
CID 118388900

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-imino-4-methoxybut-2-enoic acid?
The IUPAC name of 2-amino-4-imino-4-methoxybut-2-enoic acid (CID 174379959) is 2-amino-4-imino-4-methoxybut-2-enoic acid.
What is the SMILES notation for 2-amino-4-imino-4-methoxybut-2-enoic acid?
The canonical SMILES for 2-amino-4-imino-4-methoxybut-2-enoic acid is [H]/N=C(/C=C(N)C(=O)O)OC.
What is the InChIKey of 2-amino-4-imino-4-methoxybut-2-enoic acid?
The InChIKey is XHFKHLODOCKJFO-JZABDGQBSA-N. The full InChI is InChI=1S/C5H8N2O3/c1-10-4(7)2-3(6)5(8)9/h2,7H,6H2,1H3,(H,8,9)/b3-2?,7-4-.
What are the key properties of 2-amino-4-imino-4-methoxybut-2-enoic acid?
2-amino-4-imino-4-methoxybut-2-enoic acid has a molecular weight of 144.13 g/mol, XLogP of -0.46, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-imino-4-methoxybut-2-enoic acid is sourced from PubChem (CID 174379959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).