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4474-86-6 molecular structure
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(2R)-2-{[(benzyloxy)carbonyl]amino}-3-carbamoylpropanoic acid

ChemBase ID: 73564
Molecular Formular: C12H14N2O5
Molecular Mass: 266.24996
Monoisotopic Mass: 266.09027156
SMILES and InChIs

SMILES:
N(C(=O)OCc1ccccc1)[C@H](CC(=O)N)C(=O)O
Canonical SMILES:
O=C(N[C@@H](C(=O)O)CC(=O)N)OCc1ccccc1
InChI:
InChI=1S/C12H14N2O5/c13-10(15)6-9(11(16)17)14-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,15)(H,14,18)(H,16,17)/t9-/m1/s1
InChIKey:
FUCKRCGERFLLHP-SECBINFHSA-N

Cite this record

CBID:73564 http://www.chembase.cn/molecule-73564.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{[(benzyloxy)carbonyl]amino}-3-carbamoylpropanoic acid
IUPAC Traditional name
(2R)-2-{[(benzyloxy)carbonyl]amino}-3-carbamoylpropanoic acid
Synonyms
L-Asparagine, N-CBZ protected
Z-D-asparagine
Z-D-Asn-OH
N-Cbz-D-Asparagine
Z-D-天冬酰胺
CAS Number
4474-86-6
2304-96-3
MDL Number
MFCD00008035
MFCD00065696
Beilstein Number
2294171
PubChem SID
162038483
24890222
PubChem CID
1712147

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1712147 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6122403  H Acceptors
H Donor LogD (pH = 5.5) -1.7484039 
LogD (pH = 7.4) -3.2035842  Log P 0.13514502 
Molar Refractivity 64.0349 cm3 Polarizability 25.12501 Å3
Polar Surface Area 118.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
160-164°C expand Show data source
Storage Warning
Irritant 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
≥98.0% (TLC) expand Show data source
95+% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C12H14N2O5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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