3-amino-4-methoxy-4-oxobut-2-enoic acid

C5H7NO4 — CID 149437355

IUPAC3-amino-4-methoxy-4-oxobut-2-enoic acid
SMILESCOC(=O)C(N)=CC(=O)O
InChIInChI=1S/C5H7NO4/c1-10-5(9)3(6)2-4(7)8/h2H,6H2,1H3,(H,7,8)
InChIKeyGCHOMKOXWUGOLC-UHFFFAOYSA-N
MW145.11 g/mol
LogP-0.91
Rot. Bonds2

About 3-amino-4-methoxy-4-oxobut-2-enoic acid

3-amino-4-methoxy-4-oxobut-2-enoic acid (PubChem CID 149437355) has the molecular formula C5H7NO4 and a molecular weight of 145.11 g/mol. Its IUPAC name is 3-amino-4-methoxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name3-amino-4-methoxy-4-oxobut-2-enoic acid
PubChem CID149437355
Molecular FormulaC5H7NO4
Molecular Weight145.11 g/mol
Exact Mass145.04
IUPAC Name3-amino-4-methoxy-4-oxobut-2-enoic acid
SMILESCOC(=O)C(N)=CC(=O)O
InChIInChI=1S/C5H7NO4/c1-10-5(9)3(6)2-4(7)8/h2H,6H2,1H3,(H,7,8)
InChIKeyGCHOMKOXWUGOLC-UHFFFAOYSA-N
XLogP-0.91
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.11
LogP ≤ 5-0.91
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

methyl (E)-2-aminobut-2-enoate
CID 19894054
(E)-3,4-diamino-4-oxobut-2-enoic acid
CID 59912426
methyl 2-amino-4-oxo-4-phenylbut-2-enoate
CID 85280020
methyl (Z)-2-amino-3-[amino(methyl)amino]prop-2-enoate
CID 167474146
methyl (Z)-4-amino-2-methyl-4-oxobut-2-enoate
CID 88519783
dimethyl (E)-3-amino-2,5-dimethylidenehex-3-enedioate
CID 145160134
methyl (Z)-2-amino-4-iminobut-2-enoate
CID 144672680
dimethyl oxalate
CID 11120
methyl (Z)-3,4-diamino-4-oxobut-2-enoate
CID 15312014
dimethyl (E)-2,3-dihydroxybut-2-enedioate
CID 54699194
dimethyl 2,3-dihydroxybut-2-enedioate
CID 54697656
dimethyl oxalate;hydrochloride
CID 172754902

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methoxy-4-oxobut-2-enoic acid?
The IUPAC name of 3-amino-4-methoxy-4-oxobut-2-enoic acid (CID 149437355) is 3-amino-4-methoxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 3-amino-4-methoxy-4-oxobut-2-enoic acid?
The canonical SMILES for 3-amino-4-methoxy-4-oxobut-2-enoic acid is COC(=O)C(N)=CC(=O)O.
What is the InChIKey of 3-amino-4-methoxy-4-oxobut-2-enoic acid?
The InChIKey is GCHOMKOXWUGOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO4/c1-10-5(9)3(6)2-4(7)8/h2H,6H2,1H3,(H,7,8).
What are the key properties of 3-amino-4-methoxy-4-oxobut-2-enoic acid?
3-amino-4-methoxy-4-oxobut-2-enoic acid has a molecular weight of 145.11 g/mol, XLogP of -0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methoxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 149437355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).