(2S)-2-(trimethylazaniumyl)propanoate

C6H13NO2 — CID 78265175

IUPAC(2S)-2-(trimethylazaniumyl)propanoate
SMILESC[C@@H](C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C6H13NO2/c1-5(6(8)9)7(2,3)4/h5H,1-4H3/t5-/m0/s1
InChIKeyCJKONRHMUGBAQI-YFKPBYRVSA-N
MW131.18 g/mol
LogP-1.17
Rot. Bonds2

About (2S)-2-(trimethylazaniumyl)propanoate

(2S)-2-(trimethylazaniumyl)propanoate (PubChem CID 78265175) has the molecular formula C6H13NO2 and a molecular weight of 131.18 g/mol. Its IUPAC name is (2S)-2-(trimethylazaniumyl)propanoate.

Molecular Properties

Compound Name(2S)-2-(trimethylazaniumyl)propanoate
PubChem CID78265175
Molecular FormulaC6H13NO2
Molecular Weight131.18 g/mol
Exact Mass131.09
IUPAC Name(2S)-2-(trimethylazaniumyl)propanoate
SMILESC[C@@H](C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C6H13NO2/c1-5(6(8)9)7(2,3)4/h5H,1-4H3/t5-/m0/s1
InChIKeyCJKONRHMUGBAQI-YFKPBYRVSA-N
XLogP-1.17
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 5-1.17
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

Betaine
CID 247
Betaine monohydrate
CID 24884197
N,N-Dimethylalanine
CID 5488191
Trisodium dicarboxymethyl alaninate
CID 11021984
Methanaminium, 1-carboxy-N,N,N-trimethyl-, chloride
CID 5702209
Glycine, N,N-dimethyl-, sodium salt (1:1)
CID 23695761
2-Dimethylamino-propionic acid
CID 11788290
2,2'-(Propan-2-ylimino)diacetic acid
CID 219559
N,N-Bis(carboxymethyl)alanine
CID 425415
Methylbetain
CID 11355498
Betaine-trimethyl-d9 hydrochloride
CID 16213877
(2R)-2-(dimethylamino)propanoic acid
CID 151045

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(trimethylazaniumyl)propanoate?
The IUPAC name of (2S)-2-(trimethylazaniumyl)propanoate (CID 78265175) is (2S)-2-(trimethylazaniumyl)propanoate.
What is the SMILES notation for (2S)-2-(trimethylazaniumyl)propanoate?
The canonical SMILES for (2S)-2-(trimethylazaniumyl)propanoate is C[C@@H](C(=O)[O-])[N+](C)(C)C.
What is the InChIKey of (2S)-2-(trimethylazaniumyl)propanoate?
The InChIKey is CJKONRHMUGBAQI-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H13NO2/c1-5(6(8)9)7(2,3)4/h5H,1-4H3/t5-/m0/s1.
What are the key properties of (2S)-2-(trimethylazaniumyl)propanoate?
(2S)-2-(trimethylazaniumyl)propanoate has a molecular weight of 131.18 g/mol, XLogP of -1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(trimethylazaniumyl)propanoate is sourced from PubChem (CID 78265175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).