3,4-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]butanoate

C8H15NO5 — CID 141284408

IUPAC3,4-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]butanoate
SMILESC[N+](C)(C)CC(O)(CC(=O)[O-])C(=O)O
InChIInChI=1S/C8H15NO5/c1-9(2,3)5-8(14,7(12)13)4-6(10)11/h14H,4-5H2,1-3H3,(H-,10,11,12,13)
InChIKeyXPTZBHGJHKGSAD-UHFFFAOYSA-N
MW205.21 g/mol
LogP-2.35
Rot. Bonds5

About 3,4-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]butanoate

3,4-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]butanoate (PubChem CID 141284408) has the molecular formula C8H15NO5 and a molecular weight of 205.21 g/mol. Its IUPAC name is 3,4-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]butanoate.

Molecular Properties

Compound Name3,4-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]butanoate
PubChem CID141284408
Molecular FormulaC8H15NO5
Molecular Weight205.21 g/mol
Exact Mass205.10
IUPAC Name3,4-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]butanoate
SMILESC[N+](C)(C)CC(O)(CC(=O)[O-])C(=O)O
InChIInChI=1S/C8H15NO5/c1-9(2,3)5-8(14,7(12)13)4-6(10)11/h14H,4-5H2,1-3H3,(H-,10,11,12,13)
InChIKeyXPTZBHGJHKGSAD-UHFFFAOYSA-N
XLogP-2.35
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 5-2.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
CID 159794166
3-carboxy-3-hydroxypentanedioate;strontium-87(2+)
CID 172866726
lithium (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanedioate
CID 172857087
lithium;silver;3-carboxy-3-hydroxypentanedioate
CID 87575243
gallium;3-carboxy-3-hydroxypentanedioate;hydroxide
CID 6711621
dicalcium;3-carboxy-3-hydroxypentanedioate;carbonate
CID 158635145
aluminum;3-carboxy-3-hydroxypentanedioate;chloride
CID 88516210
disodium;carbonic acid;3-carboxy-3-hydroxypentanedioate
CID 173139315
3,11-dihydroxy-4,11-dioxo-3-[(trimethylazaniumyl)methyl]undecanoate
CID 151391469
potassium;sodium;acetic acid;3-carboxy-3-hydroxypentanedioate
CID 173437587
but-2-enedioic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
CID 158171319
magnesium;3-carboxy-3-hydroxypentanedioate;iron(2+);oxygen(2-)
CID 172769330

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]butanoate?
The IUPAC name of 3,4-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]butanoate (CID 141284408) is 3,4-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]butanoate.
What is the SMILES notation for 3,4-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]butanoate?
The canonical SMILES for 3,4-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]butanoate is C[N+](C)(C)CC(O)(CC(=O)[O-])C(=O)O.
What is the InChIKey of 3,4-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]butanoate?
The InChIKey is XPTZBHGJHKGSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO5/c1-9(2,3)5-8(14,7(12)13)4-6(10)11/h14H,4-5H2,1-3H3,(H-,10,11,12,13).
What are the key properties of 3,4-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]butanoate?
3,4-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]butanoate has a molecular weight of 205.21 g/mol, XLogP of -2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]butanoate is sourced from PubChem (CID 141284408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).