4-imino-2-methoxy-3-oxobutanoic acid

C5H7NO4 — CID 57243564

IUPAC4-imino-2-methoxy-3-oxobutanoic acid
SMILES[H]/N=C/C(=O)C(OC)C(=O)O
InChIInChI=1S/C5H7NO4/c1-10-4(5(8)9)3(7)2-6/h2,4,6H,1H3,(H,8,9)/b6-2+
InChIKeyAWBRDRLDYFKFOB-QHHAFSJGSA-N
MW145.11 g/mol
LogP-0.70
Rot. Bonds4

About 4-imino-2-methoxy-3-oxobutanoic acid

4-imino-2-methoxy-3-oxobutanoic acid (PubChem CID 57243564) has the molecular formula C5H7NO4 and a molecular weight of 145.11 g/mol. Its IUPAC name is 4-imino-2-methoxy-3-oxobutanoic acid.

Molecular Properties

Compound Name4-imino-2-methoxy-3-oxobutanoic acid
PubChem CID57243564
Molecular FormulaC5H7NO4
Molecular Weight145.11 g/mol
Exact Mass145.04
IUPAC Name4-imino-2-methoxy-3-oxobutanoic acid
SMILES[H]/N=C/C(=O)C(OC)C(=O)O
InChIInChI=1S/C5H7NO4/c1-10-4(5(8)9)3(7)2-6/h2,4,6H,1H3,(H,8,9)/b6-2+
InChIKeyAWBRDRLDYFKFOB-QHHAFSJGSA-N
XLogP-0.70
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.11
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-4-imino-3-oxobutanoic acid
CID 154477495
3-amino-3-imino-2-methoxypropanoic acid
CID 87737958
4-chloro-4-imino-2-methoxy-3-oxobutanoic acid
CID 88644004
3-amino-1-iminobutan-2-one
CID 174343794
3-amino-2-methoxy-3-oxopropanoic acid
CID 19373134
2-methoxypent-3-enoic acid
CID 131268395
2-iminoacetic acid;methane
CID 174572824
2-iminoacetic acid;hydrobromide
CID 175483406
(2S)-6-imino-2-methyl-5-oxohexanoic acid
CID 177044408
2-methoxy-3-oxo-3-pyrrolidin-1-ylpropanoic acid
CID 153379158
(6-imino-2,4-dimethyl-5-oxohexan-2-yl) carbamate
CID 174513579
(E)-3-hydroxy-2-methanimidoylbut-2-enoic acid
CID 135706819

Frequently Asked Questions

What is the IUPAC name of 4-imino-2-methoxy-3-oxobutanoic acid?
The IUPAC name of 4-imino-2-methoxy-3-oxobutanoic acid (CID 57243564) is 4-imino-2-methoxy-3-oxobutanoic acid.
What is the SMILES notation for 4-imino-2-methoxy-3-oxobutanoic acid?
The canonical SMILES for 4-imino-2-methoxy-3-oxobutanoic acid is [H]/N=C/C(=O)C(OC)C(=O)O.
What is the InChIKey of 4-imino-2-methoxy-3-oxobutanoic acid?
The InChIKey is AWBRDRLDYFKFOB-QHHAFSJGSA-N. The full InChI is InChI=1S/C5H7NO4/c1-10-4(5(8)9)3(7)2-6/h2,4,6H,1H3,(H,8,9)/b6-2+.
What are the key properties of 4-imino-2-methoxy-3-oxobutanoic acid?
4-imino-2-methoxy-3-oxobutanoic acid has a molecular weight of 145.11 g/mol, XLogP of -0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-2-methoxy-3-oxobutanoic acid is sourced from PubChem (CID 57243564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).