3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate

C18H34N2O8 — CID 159794166

IUPAC3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
SMILESCC(=O)C(O)(CC(=O)[O-])C[N+](C)(C)C.CC(=O)C(O)(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/2C9H17NO4/c2*1-7(11)9(14,5-8(12)13)6-10(2,3)4/h2*14H,5-6H2,1-4H3
InChIKeyNIYKKCOCGMKWDY-UHFFFAOYSA-N
MW406.48 g/mol
LogP-3.69
Rot. Bonds10

About 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate

3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate (PubChem CID 159794166) has the molecular formula C18H34N2O8 and a molecular weight of 406.48 g/mol. Its IUPAC name is 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate.

Molecular Properties

Compound Name3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
PubChem CID159794166
Molecular FormulaC18H34N2O8
Molecular Weight406.48 g/mol
Exact Mass406.23
IUPAC Name3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
SMILESCC(=O)C(O)(CC(=O)[O-])C[N+](C)(C)C.CC(=O)C(O)(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/2C9H17NO4/c2*1-7(11)9(14,5-8(12)13)6-10(2,3)4/h2*14H,5-6H2,1-4H3
InChIKeyNIYKKCOCGMKWDY-UHFFFAOYSA-N
XLogP-3.69
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 5-3.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

but-2-enedioic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
CID 158171319
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate;2,2,2-trifluoroethylazanide
CID 131713488
3-hydroxybutanoic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
CID 175868821
3,4-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]butanoate
CID 141284408
lithium (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanedioate
CID 172857087
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate
CID 139894715
3,11-dihydroxy-4,11-dioxo-3-[(trimethylazaniumyl)methyl]undecanoate
CID 151391469
3-hydroxy-7-methoxy-4,7-dioxo-3-[(trimethylazaniumyl)methyl]heptanoate;hydrochloride
CID 157226542
(3S)-3-hydroxy-4,4-dimethyl-3-[(trimethylazaniumyl)methyl]pentanoate
CID 162451259
pentapotassium;2-hydroxypropane-1,2,3-tricarboxylate;diacetate
CID 173491967
potassium;sodium;acetic acid;3-carboxy-3-hydroxypentanedioate
CID 173437587
6-cyclopentyl-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate chloride
CID 131715700

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate?
The IUPAC name of 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate (CID 159794166) is 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate.
What is the SMILES notation for 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate?
The canonical SMILES for 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate is CC(=O)C(O)(CC(=O)[O-])C[N+](C)(C)C.CC(=O)C(O)(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate?
The InChIKey is NIYKKCOCGMKWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H17NO4/c2*1-7(11)9(14,5-8(12)13)6-10(2,3)4/h2*14H,5-6H2,1-4H3.
What are the key properties of 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate?
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate has a molecular weight of 406.48 g/mol, XLogP of -3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate is sourced from PubChem (CID 159794166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).