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

ChemBase ID: 131043
Molecular Formular: C17H19NO6
Molecular Mass: 333.33586
Monoisotopic Mass: 333.12123733
SMILES and InChIs

SMILES:
c1ccc(cc1)COC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O.O
Canonical SMILES:
O=C(N[C@H](C(=O)O)Cc1ccc(cc1)O)OCc1ccccc1.O
InChI:
InChI=1S/C17H17NO5.H2O/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);1H2/t15-;/m0./s1
InChIKey:
BBPCQKGWAVVMSL-RSAXXLAASA-N

Cite this record

CBID:131043 http://www.chembase.cn/molecule-131043.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 hydrate
IUPAC Traditional name
(2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoic acid hydrate
Synonyms
N-Carbobenzyloxy-L-tyrosine
Z-L-Tyrosine
Z-Tyr-OH
N-苄氧羰基-L-酪氨酸
Z-L-酪氨酸
CAS Number
1164-16-5
EC Number
214-609-6
MDL Number
MFCD00191899
Beilstein Number
2169918
PubChem SID
24890393
162225321
24870667
PubChem CID
16213135

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16213135 external link

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
57-60 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +10.0±0.5°, c = 3% in acetic acid (dry matter) expand Show data source
[α]22/D +11°, c = 1 in acetic acid expand Show data source
MSDS Link
Download expand Show data source
Download 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
≥98.0% (HPLC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Impurities
≤10% water expand Show data source
Linear Formula
HOC6H4CH2CH(NHCOOCH2C6H5)COOH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 470597 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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