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124456-04-8 molecular structure
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methyl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoate

ChemBase ID: 138670
Molecular Formular: C18H19NO5
Molecular Mass: 329.34716
Monoisotopic Mass: 329.12632271
SMILES and InChIs

SMILES:
COC(=O)[C@@H](Cc1ccc(cc1)O)NC(=O)OCc1ccccc1
Canonical SMILES:
COC(=O)[C@@H](Cc1ccc(cc1)O)NC(=O)OCc1ccccc1
InChI:
InChI=1S/C18H19NO5/c1-23-17(21)16(11-13-7-9-15(20)10-8-13)19-18(22)24-12-14-5-3-2-4-6-14/h2-10,16,20H,11-12H2,1H3,(H,19,22)/t16-/m1/s1
InChIKey:
SLLMDHBKALJDBW-MRXNPFEDSA-N

Cite this record

CBID:138670 http://www.chembase.cn/molecule-138670.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoate
IUPAC Traditional name
methyl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoate
Synonyms
Z-D-Tyrosine methyl ester
Z-D-酪氨酸甲基酯
CAS Number
124456-04-8
MDL Number
MFCD00153348
PubChem SID
162232921
24878747
PubChem CID
11508180

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
547034 external link Add to cart Please log in.
Data Source Data ID
PubChem 11508180 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.503829  H Acceptors
H Donor LogD (pH = 5.5) 3.082512 
LogD (pH = 7.4) 3.0791686  Log P 3.0825546 
Molar Refractivity 87.5463 cm3 Polarizability 34.25497 Å3
Polar Surface Area 84.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
93-97 °C(lit.) expand Show data source
Optical Rotation
[α]20/D -48°, c = 1 in chloroform expand Show data source
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
97% expand Show data source
Optical Purity
ee: 99% (HPLC) expand Show data source
Linear Formula
4-(HO)C6H4CH2CH(NHCO2CH2C6H5)CO2CH3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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