(2S)-3-methyl-2-(trimethylazaniumyl)butanoate

C8H17NO2 — CID 15003841

IUPAC(2S)-3-methyl-2-(trimethylazaniumyl)butanoate
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/t7-/m0/s1
InChIKeyREWYJJRDEOKNBQ-ZETCQYMHSA-N
MW159.23 g/mol
LogP-0.53
Rot. Bonds3

About (2S)-3-methyl-2-(trimethylazaniumyl)butanoate

(2S)-3-methyl-2-(trimethylazaniumyl)butanoate (PubChem CID 15003841) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is (2S)-3-methyl-2-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(2S)-3-methyl-2-(trimethylazaniumyl)butanoate
PubChem CID15003841
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name(2S)-3-methyl-2-(trimethylazaniumyl)butanoate
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/t7-/m0/s1
InChIKeyREWYJJRDEOKNBQ-ZETCQYMHSA-N
XLogP-0.53
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-Dimethyl-L-Valine
CID 11008044
(2S)-2-(dimethylamino)-3,3-dimethylbutanoic acid
CID 22885074
HMBOA hexose
CID 18628337
(2R)-2-(dimethylamino)-3-methylbutanoic acid
CID 40493914
(2R)-2-(dimethylamino)-3,3-dimethylbutanoic acid
CID 92534057
2-(Dimethylamino)-3-methylbutanoic acid
CID 14584527
methyl (2S)-2-(dimethylamino)-3-methylbutanoate
CID 14498343
Ethyl betaine
CID 21247414
2-[Carboxymethyl(propan-2-yl)amino]-3-methylbutanoic acid
CID 23326141
N-Isopropyl-DL-valine
CID 29892166
(1-Carboxy-2-methylpropyl)-trimethylazanium
CID 18628338
(2S)-2-[bis(2-fluoroethyl)amino]-3-methylbutanoic acid
CID 54143768

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(trimethylazaniumyl)butanoate?
The IUPAC name of (2S)-3-methyl-2-(trimethylazaniumyl)butanoate (CID 15003841) is (2S)-3-methyl-2-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (2S)-3-methyl-2-(trimethylazaniumyl)butanoate?
The canonical SMILES for (2S)-3-methyl-2-(trimethylazaniumyl)butanoate is CC(C)[C@@H](C(=O)[O-])[N+](C)(C)C.
What is the InChIKey of (2S)-3-methyl-2-(trimethylazaniumyl)butanoate?
The InChIKey is REWYJJRDEOKNBQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H17NO2/c1-6(2)7(8(10)11)9(3,4)5/h6-7H,1-5H3/t7-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(trimethylazaniumyl)butanoate?
(2S)-3-methyl-2-(trimethylazaniumyl)butanoate has a molecular weight of 159.23 g/mol, XLogP of -0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 15003841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).