Home > Compound List > Compound details
949-67-7 molecular structure
click picture or here to close

ethyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

ChemBase ID: 83994
Molecular Formular: C11H15NO3
Molecular Mass: 209.2417
Monoisotopic Mass: 209.10519335
SMILES and InChIs

SMILES:
N[C@@H](Cc1ccc(cc1)O)C(=O)OCC
Canonical SMILES:
CCOC(=O)[C@H](Cc1ccc(cc1)O)N
InChI:
InChI=1S/C11H15NO3/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-6,10,13H,2,7,12H2,1H3/t10-/m0/s1
InChIKey:
SBBWEQLNKVHYCX-JTQLQIEISA-N

Cite this record

CBID:83994 http://www.chembase.cn/molecule-83994.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
IUPAC Traditional name
L-tyrosine, ethyl ester
Synonyms
Ethyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate hydrochloride
L-Tyrosine ethyl ester hydrochloride
L-Tyrosine ethyl ester
Ethyl L-tyrosinate
CAS Number
949-67-7
4089-07-0
EC Number
213-442-6
MDL Number
MFCD00063047
MFCD00063046
PubChem SID
162071110
24900221
PubChem CID
70364

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 70364 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.505286  H Acceptors
H Donor LogD (pH = 5.5) -0.21545488 
LogD (pH = 7.4) 1.1307226  Log P 1.2767518 
Molar Refractivity 56.6149 cm3 Polarizability 22.433064 Å3
Polar Surface Area 72.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle