2-acetyl-3-hydroxy-4-(trimethylazaniumyl)butanoate

C9H17NO4 — CID 11960760

IUPAC2-acetyl-3-hydroxy-4-(trimethylazaniumyl)butanoate
SMILESCC(=O)C(C(=O)[O-])C(O)C[N+](C)(C)C
InChIInChI=1S/C9H17NO4/c1-6(11)8(9(13)14)7(12)5-10(2,3)4/h7-8,12H,5H2,1-4H3
InChIKeyVMSCFUHHMCRNMQ-UHFFFAOYSA-N
MW203.24 g/mol
LogP-1.99
Rot. Bonds5

About 2-acetyl-3-hydroxy-4-(trimethylazaniumyl)butanoate

2-acetyl-3-hydroxy-4-(trimethylazaniumyl)butanoate (PubChem CID 11960760) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-acetyl-3-hydroxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name2-acetyl-3-hydroxy-4-(trimethylazaniumyl)butanoate
PubChem CID11960760
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name2-acetyl-3-hydroxy-4-(trimethylazaniumyl)butanoate
SMILESCC(=O)C(C(=O)[O-])C(O)C[N+](C)(C)C
InChIInChI=1S/C9H17NO4/c1-6(11)8(9(13)14)7(12)5-10(2,3)4/h7-8,12H,5H2,1-4H3
InChIKeyVMSCFUHHMCRNMQ-UHFFFAOYSA-N
XLogP-1.99
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-1.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

O-methylmalonylcarnitine
CID 71464478
[(2R)-3-carboxy-2-[(2R)-2-carboxypropanoyl]oxypropyl]-trimethylazanium
CID 96365703
Methylmalonylcarnitine
CID 53481628
[3-Carboxy-2-(3-methylbutanoyloxy)propyl]-trimethylazanium
CID 6426852
(2S,3R)-3-Hydroxy-2-methylbutanoylcarnitine
CID 87087938
3-[1-Carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-methyl-3-oxopropanoate
CID 156960934
Npc323863
CID 91825610
[3-Carboxy-2-(2-methylbutanoyloxy)propyl]-trimethylazanium
CID 6426902
[3-Carboxy-2-(3-hydroxy-2-methylbutanoyl)oxypropyl]-trimethylazanium
CID 53679786
2-Ethylpropanedioylcarnitine
CID 156962952
Flouroacetylcarnitine
CID 129688326
Butyryl-l-carnitine-d3
CID 162625164

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-hydroxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 2-acetyl-3-hydroxy-4-(trimethylazaniumyl)butanoate (CID 11960760) is 2-acetyl-3-hydroxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 2-acetyl-3-hydroxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 2-acetyl-3-hydroxy-4-(trimethylazaniumyl)butanoate is CC(=O)C(C(=O)[O-])C(O)C[N+](C)(C)C.
What is the InChIKey of 2-acetyl-3-hydroxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is VMSCFUHHMCRNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-6(11)8(9(13)14)7(12)5-10(2,3)4/h7-8,12H,5H2,1-4H3.
What are the key properties of 2-acetyl-3-hydroxy-4-(trimethylazaniumyl)butanoate?
2-acetyl-3-hydroxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 203.24 g/mol, XLogP of -1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-hydroxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 11960760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).