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32483-30-0 molecular structure
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(2S)-3-(3-acetyl-4-hydroxyphenyl)-2-aminopropanoic acid

ChemBase ID: 159515
Molecular Formular: C11H13NO4
Molecular Mass: 223.22522
Monoisotopic Mass: 223.0844579
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C[C@H](N)C(=O)O)O)C(=O)C
Canonical SMILES:
N[C@H](C(=O)O)Cc1ccc(c(c1)C(=O)C)O
InChI:
InChI=1S/C11H13NO4/c1-6(13)8-4-7(2-3-10(8)14)5-9(12)11(15)16/h2-4,9,14H,5,12H2,1H3,(H,15,16)/t9-/m0/s1
InChIKey:
QORSWSUKHPLZDP-VIFPVBQESA-N

Cite this record

CBID:159515 http://www.chembase.cn/molecule-159515.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-(3-acetyl-4-hydroxyphenyl)-2-aminopropanoic acid
IUPAC Traditional name
(2S)-3-(3-acetyl-4-hydroxyphenyl)-2-aminopropanoic acid
Synonyms
3-Acetyl-L-tyrosine
CAS Number
32483-30-0
PubChem SID
162253650
PubChem CID
155971

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A189750 external link Add to cart
PubChem 155971 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 155971 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.6714762  H Acceptors
H Donor LogD (pH = 5.5) -1.280827 
LogD (pH = 7.4) -1.2873229  Log P -1.2808852 
Molar Refractivity 57.5 cm3 Polarizability 22.27349 Å3
Polar Surface Area 100.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A189750 external link
3-Acetyl-L-tyrosine is an acetylated L-Tyrosine derivative. 3-Acetyl-L-tyrosine can potentially be used in the preparation and modification of non-natural protein containing non-natural amino acids. An impurity of Levodopa (D533751).

REFERENCES

REFERENCES

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  • • Tamilarasu, N. et al.: BIconj. Chem., 12, 135 (2001)
  • • Song, Y.-L. et al.: J. Med. Chem., 49, 1585 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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