carboxy 4-carboxyoxy-2-hydroxy-4-iminobutanoate

C6H7NO8 — CID 18517211

IUPACcarboxy 4-carboxyoxy-2-hydroxy-4-iminobutanoate
SMILES[H]/N=C(/CC(O)C(=O)OC(=O)O)OC(=O)O
InChIInChI=1S/C6H7NO8/c7-3(14-5(10)11)1-2(8)4(9)15-6(12)13/h2,7-8H,1H2,(H,10,11)(H,12,13)/b7-3-
InChIKeyGOUJOGGYOWCUBA-CLTKARDFSA-N
MW221.12 g/mol
LogP-0.37
Rot. Bonds3

About carboxy 4-carboxyoxy-2-hydroxy-4-iminobutanoate

carboxy 4-carboxyoxy-2-hydroxy-4-iminobutanoate (PubChem CID 18517211) has the molecular formula C6H7NO8 and a molecular weight of 221.12 g/mol. Its IUPAC name is carboxy 4-carboxyoxy-2-hydroxy-4-iminobutanoate.

Molecular Properties

Compound Namecarboxy 4-carboxyoxy-2-hydroxy-4-iminobutanoate
PubChem CID18517211
Molecular FormulaC6H7NO8
Molecular Weight221.12 g/mol
Exact Mass221.02
IUPAC Namecarboxy 4-carboxyoxy-2-hydroxy-4-iminobutanoate
SMILES[H]/N=C(/CC(O)C(=O)OC(=O)O)OC(=O)O
InChIInChI=1S/C6H7NO8/c7-3(14-5(10)11)1-2(8)4(9)15-6(12)13/h2,7-8H,1H2,(H,10,11)(H,12,13)/b7-3-
InChIKeyGOUJOGGYOWCUBA-CLTKARDFSA-N
XLogP-0.37
TPSA154.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.12
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carboxy 4-carboxyoxy-2-hydroxy-4-iminobutanoate?
The IUPAC name of carboxy 4-carboxyoxy-2-hydroxy-4-iminobutanoate (CID 18517211) is carboxy 4-carboxyoxy-2-hydroxy-4-iminobutanoate.
What is the SMILES notation for carboxy 4-carboxyoxy-2-hydroxy-4-iminobutanoate?
The canonical SMILES for carboxy 4-carboxyoxy-2-hydroxy-4-iminobutanoate is [H]/N=C(/CC(O)C(=O)OC(=O)O)OC(=O)O.
What is the InChIKey of carboxy 4-carboxyoxy-2-hydroxy-4-iminobutanoate?
The InChIKey is GOUJOGGYOWCUBA-CLTKARDFSA-N. The full InChI is InChI=1S/C6H7NO8/c7-3(14-5(10)11)1-2(8)4(9)15-6(12)13/h2,7-8H,1H2,(H,10,11)(H,12,13)/b7-3-.
What are the key properties of carboxy 4-carboxyoxy-2-hydroxy-4-iminobutanoate?
carboxy 4-carboxyoxy-2-hydroxy-4-iminobutanoate has a molecular weight of 221.12 g/mol, XLogP of -0.37, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy 4-carboxyoxy-2-hydroxy-4-iminobutanoate is sourced from PubChem (CID 18517211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).