[(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium

C11H22NO4+ — CID 10228196

IUPAC[(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium
SMILESCC(C)CC(=O)O[C@H](C[N+](C)(C)C)C(=O)O
InChIInChI=1S/C11H21NO4/c1-8(2)6-10(13)16-9(11(14)15)7-12(3,4)5/h8-9H,6-7H2,1-5H3/p+1/t9-/m1/s1
InChIKeyJOLPRTKFEQWGHQ-SECBINFHSA-O
MW232.30 g/mol
LogP0.74
Rot. Bonds6

About [(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium

[(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium (PubChem CID 10228196) has the molecular formula C11H22NO4+ and a molecular weight of 232.30 g/mol. Its IUPAC name is [(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium
PubChem CID10228196
Molecular FormulaC11H22NO4+
Molecular Weight232.30 g/mol
Exact Mass232.15
IUPAC Name[(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium
SMILESCC(C)CC(=O)O[C@H](C[N+](C)(C)C)C(=O)O
InChIInChI=1S/C11H21NO4/c1-8(2)6-10(13)16-9(11(14)15)7-12(3,4)5/h8-9H,6-7H2,1-5H3/p+1/t9-/m1/s1
InChIKeyJOLPRTKFEQWGHQ-SECBINFHSA-O
XLogP0.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;[(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium;carboxymethyl-(diaminomethylidene)-methylazanium
CID 135547887
(2S)-2-amino-3-methylbutanoic acid;3-(3-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 118437373
bis(3-methylbutanoyloxy)methyl 3-methylbutanoate
CID 167684168
[(2S)-3-carboxy-2-(4-carboxy-3-methylbutanoyl)oxypropyl]-trimethylazanium
CID 174950971
(Z)-but-2-enedioic acid;propan-2-yl 3-methylbutanoate
CID 175001165
(2-acetyloxy-4-oxo-4-propan-2-yloxybutyl)-trimethylazanium
CID 12905282
3-(4-carboxy-3-hydroxypentanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 156961424
(2S)-2-[(3S)-3-[(3S)-3-[(3S)-3-acetyloxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxybutanedioic acid
CID 10792169
(3-acetyloxy-3-carboxypropyl)-trimethylazanium
CID 174238274
trimethyl-[2-(3-methylbutanoyloxy)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butyl]azanium
CID 25165689
[2-amino-4-(2-methylpropoxy)-4-oxobutyl]-trimethylazanium
CID 11087487
2-methylpropyl 2-methylpropanoate;propan-2-yl 3-methylbutanoate
CID 167651922

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium?
The IUPAC name of [(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium (CID 10228196) is [(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium.
What is the SMILES notation for [(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium?
The canonical SMILES for [(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium is CC(C)CC(=O)O[C@H](C[N+](C)(C)C)C(=O)O.
What is the InChIKey of [(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium?
The InChIKey is JOLPRTKFEQWGHQ-SECBINFHSA-O. The full InChI is InChI=1S/C11H21NO4/c1-8(2)6-10(13)16-9(11(14)15)7-12(3,4)5/h8-9H,6-7H2,1-5H3/p+1/t9-/m1/s1.
What are the key properties of [(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium?
[(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium has a molecular weight of 232.30 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium is sourced from PubChem (CID 10228196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).