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56755-22-7 molecular structure
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(2S)-3-phenyl-2-(trimethylazaniumyl)propanoate

ChemBase ID: 304580
Molecular Formular: C12H17NO2
Molecular Mass: 207.26888
Monoisotopic Mass: 207.12592879
SMILES and InChIs

SMILES:
c1cccc(c1)C[C@@H](C(=O)[O-])[N+](C)(C)C
Canonical SMILES:
[O-]C(=O)[C@@H]([N+](C)(C)C)Cc1ccccc1
InChI:
InChI=1S/C12H17NO2/c1-13(2,3)11(12(14)15)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-/m0/s1
InChIKey:
XTFQIRIHLGODFV-NSHDSACASA-N

Cite this record

CBID:304580 http://www.chembase.cn/molecule-304580.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-phenyl-2-(trimethylazaniumyl)propanoate
IUPAC Traditional name
(2S)-3-phenyl-2-(trimethylammonio)propanoate
Synonyms
Phenylalanine betaine
CAS Number
56755-22-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00796
Data Source Data ID Price
BioBioPha
BBP00796 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.504645  H Acceptors
H Donor LogD (pH = 5.5) -1.4989251 
LogD (pH = 7.4) -1.4985654  Log P -2.2690933 
Molar Refractivity 81.9363 cm3 Polarizability 23.237791 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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