5-hydroxy-5-oxo-2-(trimethylazaniumyl)pentanoate

C8H15NO4 — CID 87186808

IUPAC5-hydroxy-5-oxo-2-(trimethylazaniumyl)pentanoate
SMILESC[N+](C)(C)C(CCC(=O)O)C(=O)[O-]
InChIInChI=1S/C8H15NO4/c1-9(2,3)6(8(12)13)4-5-7(10)11/h6H,4-5H2,1-3H3,(H-,10,11,12,13)
InChIKeyWTIGXLNNRAGPIV-UHFFFAOYSA-N
MW189.21 g/mol
LogP-1.32
Rot. Bonds5

About 5-hydroxy-5-oxo-2-(trimethylazaniumyl)pentanoate

5-hydroxy-5-oxo-2-(trimethylazaniumyl)pentanoate (PubChem CID 87186808) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is 5-hydroxy-5-oxo-2-(trimethylazaniumyl)pentanoate.

Molecular Properties

Compound Name5-hydroxy-5-oxo-2-(trimethylazaniumyl)pentanoate
PubChem CID87186808
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name5-hydroxy-5-oxo-2-(trimethylazaniumyl)pentanoate
SMILESC[N+](C)(C)C(CCC(=O)O)C(=O)[O-]
InChIInChI=1S/C8H15NO4/c1-9(2,3)6(8(12)13)4-5-7(10)11/h6H,4-5H2,1-3H3,(H-,10,11,12,13)
InChIKeyWTIGXLNNRAGPIV-UHFFFAOYSA-N
XLogP-1.32
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-1.32
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

N-methyl-L-glutamic acid
CID 439377
N-methylglutamic acid
CID 268779
Tetrasodium Glutamate Diacetate
CID 44630158
N,N-bis(carboxymethyl)-L-glutamic acid
CID 18711581
Dimethyl glutamic acid
CID 12021025
N,N-bis(carboxymethyl)-L-Glutamic acid sodium salt(1:x)
CID 87137604
N,N-Bis(carboxymethyl)glutamic acid
CID 100909
2-(Dimethylamino)pentanoic acid
CID 17883462
(S)-4-(Dimethylamino)-5-methoxy-5-oxopentanoic acid
CID 87295526
(4S)-5-(tert-butoxy)-4-(dimethylamino)-5-oxopentanoic acid
CID 134205126
(2S,4R)-1-hexylazetidine-2,4-dicarboxylic acid
CID 14654439
N-Methyl-D-glutamic acid
CID 13956147

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-oxo-2-(trimethylazaniumyl)pentanoate?
The IUPAC name of 5-hydroxy-5-oxo-2-(trimethylazaniumyl)pentanoate (CID 87186808) is 5-hydroxy-5-oxo-2-(trimethylazaniumyl)pentanoate.
What is the SMILES notation for 5-hydroxy-5-oxo-2-(trimethylazaniumyl)pentanoate?
The canonical SMILES for 5-hydroxy-5-oxo-2-(trimethylazaniumyl)pentanoate is C[N+](C)(C)C(CCC(=O)O)C(=O)[O-].
What is the InChIKey of 5-hydroxy-5-oxo-2-(trimethylazaniumyl)pentanoate?
The InChIKey is WTIGXLNNRAGPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-9(2,3)6(8(12)13)4-5-7(10)11/h6H,4-5H2,1-3H3,(H-,10,11,12,13).
What are the key properties of 5-hydroxy-5-oxo-2-(trimethylazaniumyl)pentanoate?
5-hydroxy-5-oxo-2-(trimethylazaniumyl)pentanoate has a molecular weight of 189.21 g/mol, XLogP of -1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-oxo-2-(trimethylazaniumyl)pentanoate is sourced from PubChem (CID 87186808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).