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105205-69-4 molecular structure
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methyl (2S)-3-[3-acetyl-4-(benzyloxy)phenyl]-2-{[(benzyloxy)carbonyl]amino}propanoate

ChemBase ID: 159174
Molecular Formular: C27H27NO6
Molecular Mass: 461.50638
Monoisotopic Mass: 461.18383759
SMILES and InChIs

SMILES:
c1c(c(ccc1C[C@H](NC(=O)OCc1ccccc1)C(=O)OC)OCc1ccccc1)C(=O)C
Canonical SMILES:
COC(=O)[C@H](Cc1ccc(c(c1)C(=O)C)OCc1ccccc1)NC(=O)OCc1ccccc1
InChI:
InChI=1S/C27H27NO6/c1-19(29)23-15-22(13-14-25(23)33-17-20-9-5-3-6-10-20)16-24(26(30)32-2)28-27(31)34-18-21-11-7-4-8-12-21/h3-15,24H,16-18H2,1-2H3,(H,28,31)/t24-/m0/s1
InChIKey:
JZMQRDHUCGTNDC-DEOSSOPVSA-N

Cite this record

CBID:159174 http://www.chembase.cn/molecule-159174.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-3-[3-acetyl-4-(benzyloxy)phenyl]-2-{[(benzyloxy)carbonyl]amino}propanoate
IUPAC Traditional name
methyl (2S)-3-[3-acetyl-4-(benzyloxy)phenyl]-2-{[(benzyloxy)carbonyl]amino}propanoate
Synonyms
3-Acetyl-N-[(phenylmethoxy)carbonyl]-O-(phenylmethyl)-L-tyrosine Methyl Ester
3-Acetyl-N-benzyloxycarbonyl-4-O-benzyl-L-tyrosine Methyl Ester
CAS Number
105205-69-4
PubChem SID
162253309
PubChem CID
13919754

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A171020 external link Add to cart
PubChem 13919754 external link
Data Source Data ID Price
TRC
A171020 external link Add to cart Please log in.
Data Source Data ID
PubChem 13919754 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.94741  H Acceptors
H Donor LogD (pH = 5.5) 4.510569 
LogD (pH = 7.4) 4.510568  Log P 4.5105696 
Molar Refractivity 127.044 cm3 Polarizability 49.478794 Å3
Polar Surface Area 90.93 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Apperance
Pale Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A171020 external link
Protected L-DOPA (D533751) derivative.

REFERENCES

REFERENCES

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  • • Boger, D. & Yohannes, D.; J. Org. Chem. 52, 5283 (1987)
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PATENTS

PATENTS

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INTERNET

INTERNET

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