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1164-16-5 molecular structure
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(2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoic acid

ChemBase ID: 73892
Molecular Formular: C17H17NO5
Molecular Mass: 315.32058
Monoisotopic Mass: 315.11067265
SMILES and InChIs

SMILES:
OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1ccc(cc1)O
Canonical SMILES:
O=C(N[C@H](C(=O)O)Cc1ccc(cc1)O)OCc1ccccc1
InChI:
InChI=1S/C17H17NO5/c19-14-8-6-12(7-9-14)10-15(16(20)21)18-17(22)23-11-13-4-2-1-3-5-13/h1-9,15,19H,10-11H2,(H,18,22)(H,20,21)/t15-/m0/s1
InChIKey:
MCRMUCXATQAAMN-HNNXBMFYSA-N

Cite this record

CBID:73892 http://www.chembase.cn/molecule-73892.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoic acid
IUPAC Traditional name
(2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoic acid
Synonyms
N-Cbz-L-tyrosine
Z-Tyr-OH
N-Benzyloxycarbonyl-L-tyrosine
(S)-2-(((Benzyloxy)carbonyl)amino)-3-(4-hydroxyphenyl)propanoic acid
(S)-N-(benzyloxycarbonyl)tyrosine
N-Benzyloxycarbonyl-L-Tyrosine
N-CBZ-L-TYROSINE
N-CARBOBENZOXY-L-TYROSINE
L-Tyrosine, N-CBZ protected
N-苄氧羰基-L-酪氨酸
CAS Number
1164-16-5
EC Number
214-609-6
MDL Number
MFCDN/AN/AN/A3718N/A
MFCD00037180
Beilstein Number
2169918
PubChem SID
162038811
PubChem CID
712438

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6424954  H Acceptors
H Donor LogD (pH = 5.5) 1.082272 
LogD (pH = 7.4) -0.3944529  Log P 2.9366605 
Molar Refractivity 82.7772 cm3 Polarizability 32.17228 Å3
Polar Surface Area 95.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
57-60°C expand Show data source
93-96°C expand Show data source
96°C expand Show data source
Optical Rotation
+10 (c=3 in dioxane) expand Show data source
Storage Condition
-20°C expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source
98% expand Show data source
99%, may contain up to ca 10% water expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02100203 external link
Crystalline
MP Biomedicals - 05206018 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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