3,5-dihydroxy-5-oxo-3-[2-(trimethylazaniumyl)ethoxycarbonyl]pentanoate

C11H19NO7 — CID 155973919

IUPAC3,5-dihydroxy-5-oxo-3-[2-(trimethylazaniumyl)ethoxycarbonyl]pentanoate
SMILESC[N+](C)(C)CCOC(=O)C(O)(CC(=O)[O-])CC(=O)O
InChIInChI=1S/C11H19NO7/c1-12(2,3)4-5-19-10(17)11(18,6-8(13)14)7-9(15)16/h18H,4-7H2,1-3H3,(H-,13,14,15,16)
InChIKeyFRNDYIKVKURGSD-UHFFFAOYSA-N
MW277.27 g/mol
LogP-2.42
Rot. Bonds8

About 3,5-dihydroxy-5-oxo-3-[2-(trimethylazaniumyl)ethoxycarbonyl]pentanoate

3,5-dihydroxy-5-oxo-3-[2-(trimethylazaniumyl)ethoxycarbonyl]pentanoate (PubChem CID 155973919) has the molecular formula C11H19NO7 and a molecular weight of 277.27 g/mol. Its IUPAC name is 3,5-dihydroxy-5-oxo-3-[2-(trimethylazaniumyl)ethoxycarbonyl]pentanoate.

Molecular Properties

Compound Name3,5-dihydroxy-5-oxo-3-[2-(trimethylazaniumyl)ethoxycarbonyl]pentanoate
PubChem CID155973919
Molecular FormulaC11H19NO7
Molecular Weight277.27 g/mol
Exact Mass277.12
IUPAC Name3,5-dihydroxy-5-oxo-3-[2-(trimethylazaniumyl)ethoxycarbonyl]pentanoate
SMILESC[N+](C)(C)CCOC(=O)C(O)(CC(=O)[O-])CC(=O)O
InChIInChI=1S/C11H19NO7/c1-12(2,3)4-5-19-10(17)11(18,6-8(13)14)7-9(15)16/h18H,4-7H2,1-3H3,(H-,13,14,15,16)
InChIKeyFRNDYIKVKURGSD-UHFFFAOYSA-N
XLogP-2.42
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 5-2.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

calcium 3-[2-[3-carboxylato-2-(carboxylatomethyl)-2-hydroxypropanoyl]oxyethoxycarbonyl]-3-hydroxypentanedioate
CID 156625244
2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;iron
CID 174882172
2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;chloride;hydrate
CID 174215477
tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 170843000
2-[2-(carbamoylamino)oxy-3-carboxy-2-(carboxymethyl)propanoyl]oxyethyl-trimethylazanium
CID 90374832
tris(2-(carboxymethyl)-2-hydroxybutanedioate);bis(iron(3+))
CID 173170506
diazanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;methanolate
CID 176896152
2-hydroxy-2-[2-oxo-2-[2-(trimethylazaniumyl)ethoxy]ethyl]butanedioate;iron(2+);2-(methylamino)ethanone
CID 174859662
tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate
CID 11024
2-hydroxypropane-1,2,3-tricarboxylate;tris(trimethyl(propyl)azanium)
CID 178080828
3-carboxy-3,5-dihydroxy-5-oxopentanoate;tetrapropylazanium
CID 172711758
magnesium 2-(carboxymethyl)-2-hydroxybutanedioate
CID 91886505

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-5-oxo-3-[2-(trimethylazaniumyl)ethoxycarbonyl]pentanoate?
The IUPAC name of 3,5-dihydroxy-5-oxo-3-[2-(trimethylazaniumyl)ethoxycarbonyl]pentanoate (CID 155973919) is 3,5-dihydroxy-5-oxo-3-[2-(trimethylazaniumyl)ethoxycarbonyl]pentanoate.
What is the SMILES notation for 3,5-dihydroxy-5-oxo-3-[2-(trimethylazaniumyl)ethoxycarbonyl]pentanoate?
The canonical SMILES for 3,5-dihydroxy-5-oxo-3-[2-(trimethylazaniumyl)ethoxycarbonyl]pentanoate is C[N+](C)(C)CCOC(=O)C(O)(CC(=O)[O-])CC(=O)O.
What is the InChIKey of 3,5-dihydroxy-5-oxo-3-[2-(trimethylazaniumyl)ethoxycarbonyl]pentanoate?
The InChIKey is FRNDYIKVKURGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO7/c1-12(2,3)4-5-19-10(17)11(18,6-8(13)14)7-9(15)16/h18H,4-7H2,1-3H3,(H-,13,14,15,16).
What are the key properties of 3,5-dihydroxy-5-oxo-3-[2-(trimethylazaniumyl)ethoxycarbonyl]pentanoate?
3,5-dihydroxy-5-oxo-3-[2-(trimethylazaniumyl)ethoxycarbonyl]pentanoate has a molecular weight of 277.27 g/mol, XLogP of -2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-5-oxo-3-[2-(trimethylazaniumyl)ethoxycarbonyl]pentanoate is sourced from PubChem (CID 155973919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).