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2448-45-5 molecular structure
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(2R)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoic acid

ChemBase ID: 155169
Molecular Formular: C17H17NO4
Molecular Mass: 299.32118
Monoisotopic Mass: 299.11575803
SMILES and InChIs

SMILES:
c1ccc(cc1)C[C@H](C(=O)O)NC(=O)OCc1ccccc1
Canonical SMILES:
O=C(N[C@@H](C(=O)O)Cc1ccccc1)OCc1ccccc1
InChI:
InChI=1S/C17H17NO4/c19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,21)(H,19,20)/t15-/m1/s1
InChIKey:
RRONHWAVOYADJL-OAHLLOKOSA-N

Cite this record

CBID:155169 http://www.chembase.cn/molecule-155169.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoic acid
IUPAC Traditional name
(2R)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoic acid
Synonyms
N-Cbz-D-phenylalanine
Z-D-phenylalanine
Z-D-Phe-OH
CAS Number
2448-45-5
MDL Number
MFCD00063151
Beilstein Number
4355833
PubChem SID
24892665
24890374
162249307
PubChem CID
675678

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 675678 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8783662  H Acceptors
H Donor LogD (pH = 5.5) 1.6136721 
LogD (pH = 7.4) 0.0155921485  Log P 3.2402258 
Molar Refractivity 80.7963 cm3 Polarizability 31.54406 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C17H17NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C4127 external link
Application
N-Cbz-D-phenylalanine is used for affinity chromatography of proteinases such as the extracellular fibrinogenolytic enzyme of Aspergillus fumigatus.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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