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537-55-3 molecular structure
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(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoic acid

ChemBase ID: 797577
Molecular Formular: C11H13NO4
Molecular Mass: 223.22522
Monoisotopic Mass: 223.0844579
SMILES and InChIs

SMILES:
N([C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)C
Canonical SMILES:
OC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C
InChI:
InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
InChIKey:
CAHKINHBCWCHCF-JTQLQIEISA-N

Cite this record

CBID:797577 http://www.chembase.cn/molecule-797577.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoic acid
IUPAC Traditional name
acetyl-L-tyrosine
Synonyms
N-Acetyl-L-tyrosine
CAS Number
537-55-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O8321 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O8321 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6702335  H Acceptors
H Donor LogD (pH = 5.5) -1.2347076 
LogD (pH = 7.4) -2.727705  Log P 0.59289634 
Molar Refractivity 56.541 cm3 Polarizability 21.92055 Å3
Polar Surface Area 86.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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