[(1S)-1-carboxy-2-methylpropyl]-trimethylazanium

C8H18NO2+ — CID 15003842

IUPAC[(1S)-1-carboxy-2-methylpropyl]-trimethylazanium
SMILESCC(C)[C@@H](C(=O)O)[N+](C)(C)C
InChIInChI=1S/C8H17NO2/c1-6(2)7(8(10)11)9(3,4)5/h6-7H,1-5H3/p+1/t7-/m0/s1
InChIKeyREWYJJRDEOKNBQ-ZETCQYMHSA-O
MW160.24 g/mol
LogP0.80
Rot. Bonds3

About [(1S)-1-carboxy-2-methylpropyl]-trimethylazanium

[(1S)-1-carboxy-2-methylpropyl]-trimethylazanium (PubChem CID 15003842) has the molecular formula C8H18NO2+ and a molecular weight of 160.24 g/mol. Its IUPAC name is [(1S)-1-carboxy-2-methylpropyl]-trimethylazanium.

Molecular Properties

Compound Name[(1S)-1-carboxy-2-methylpropyl]-trimethylazanium
PubChem CID15003842
Molecular FormulaC8H18NO2+
Molecular Weight160.24 g/mol
Exact Mass160.13
IUPAC Name[(1S)-1-carboxy-2-methylpropyl]-trimethylazanium
SMILESCC(C)[C@@H](C(=O)O)[N+](C)(C)C
InChIInChI=1S/C8H17NO2/c1-6(2)7(8(10)11)9(3,4)5/h6-7H,1-5H3/p+1/t7-/m0/s1
InChIKeyREWYJJRDEOKNBQ-ZETCQYMHSA-O
XLogP0.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(1S)-1-carboxy-2-methylpropyl]-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(dimethylamino)-4-methylpentanoic acid
CID 11658330
N,N-Dimethyl-L-Valine
CID 11008044
n,n-Dimethylisoleucine
CID 11768849
(2S)-2-(dimethylamino)-3,3-dimethylbutanoic acid
CID 22885074
HMBOA hexose
CID 18628337
N,N-Dipropyl-L-alanine
CID 14274716
(2R)-2-(dimethylamino)-4-methylpentanoic acid
CID 21030588
(2S)-2-(dimethylamino)butanoic acid
CID 25758183
(2R)-2-(dimethylamino)-3-methylbutanoic acid
CID 40493914
2-(Diethylamino)butanoic acid hydrochloride
CID 54594122
2-(Dimethylamino)butanoic acid hydrochloride
CID 71756398
(2R)-2-(dimethylamino)-3,3-dimethylbutanoic acid
CID 92534057

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-carboxy-2-methylpropyl]-trimethylazanium?
The IUPAC name of [(1S)-1-carboxy-2-methylpropyl]-trimethylazanium (CID 15003842) is [(1S)-1-carboxy-2-methylpropyl]-trimethylazanium.
What is the SMILES notation for [(1S)-1-carboxy-2-methylpropyl]-trimethylazanium?
The canonical SMILES for [(1S)-1-carboxy-2-methylpropyl]-trimethylazanium is CC(C)[C@@H](C(=O)O)[N+](C)(C)C.
What is the InChIKey of [(1S)-1-carboxy-2-methylpropyl]-trimethylazanium?
The InChIKey is REWYJJRDEOKNBQ-ZETCQYMHSA-O. The full InChI is InChI=1S/C8H17NO2/c1-6(2)7(8(10)11)9(3,4)5/h6-7H,1-5H3/p+1/t7-/m0/s1.
What are the key properties of [(1S)-1-carboxy-2-methylpropyl]-trimethylazanium?
[(1S)-1-carboxy-2-methylpropyl]-trimethylazanium has a molecular weight of 160.24 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-carboxy-2-methylpropyl]-trimethylazanium is sourced from PubChem (CID 15003842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).