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16677-29-5 molecular structure
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(2S)-2-{[(benzyloxy)carbonyl]amino}-3-[4-(benzyloxy)phenyl]propanoic acid

ChemBase ID: 151559
Molecular Formular: C24H23NO5
Molecular Mass: 405.44312
Monoisotopic Mass: 405.15762284
SMILES and InChIs

SMILES:
c1ccc(cc1)COc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCc1ccccc1
Canonical SMILES:
O=C(N[C@H](C(=O)O)Cc1ccc(cc1)OCc1ccccc1)OCc1ccccc1
InChI:
InChI=1S/C24H23NO5/c26-23(27)22(25-24(28)30-17-20-9-5-2-6-10-20)15-18-11-13-21(14-12-18)29-16-19-7-3-1-4-8-19/h1-14,22H,15-17H2,(H,25,28)(H,26,27)/t22-/m0/s1
InChIKey:
IPAODWFPTVIUSZ-QFIPXVFZSA-N

Cite this record

CBID:151559 http://www.chembase.cn/molecule-151559.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-(benzyloxy)phenyl]propanoic acid
IUPAC Traditional name
(2S)-2-{[(benzyloxy)carbonyl]amino}-3-[4-(benzyloxy)phenyl]propanoic acid
Synonyms
Z-O-benzyl-L-tyrosine
Z-Tyr(Bzl)-OH
Z-O-苄基-L-酪氨酸
CAS Number
16677-29-5
MDL Number
MFCD00037819
Beilstein Number
3178475
PubChem SID
162245712
24890237
PubChem CID
47600

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
96018 external link Add to cart Please log in.
Data Source Data ID
PubChem 47600 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6240594  H Acceptors
H Donor LogD (pH = 5.5) 2.9348848 
LogD (pH = 7.4) 1.472536  Log P 4.807028 
Molar Refractivity 111.8721 cm3 Polarizability 43.64382 Å3
Polar Surface Area 84.86 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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
Purity
≥98.0% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C24H23NO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 96018 external link
Packaging
1 g in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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