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13139-52-1 molecular structure
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(2R)-2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanoic acid

ChemBase ID: 152592
Molecular Formular: C13H16N2O5
Molecular Mass: 280.27654
Monoisotopic Mass: 280.10592162
SMILES and InChIs

SMILES:
c1ccc(cc1)COC(=O)N[C@H](CCC(=O)N)C(=O)O
Canonical SMILES:
O=C(N[C@@H](C(=O)O)CCC(=O)N)OCc1ccccc1
InChI:
InChI=1S/C13H16N2O5/c14-11(16)7-6-10(12(17)18)15-13(19)20-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,19)(H,17,18)/t10-/m1/s1
InChIKey:
JIMLDJNLXLMGLX-SNVBAGLBSA-N

Cite this record

CBID:152592 http://www.chembase.cn/molecule-152592.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanoic acid
IUPAC Traditional name
(2R)-2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanoic acid
Synonyms
Z-D-glutamine
Z-D-Gln-OH
Z-D-谷氨酰胺
CAS Number
13139-52-1
MDL Number
MFCD00065698
Beilstein Number
2704471
PubChem SID
24890263
162246737
PubChem CID
1810769

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
96098 external link Add to cart Please log in.
Data Source Data ID
PubChem 1810769 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6934142  H Acceptors
H Donor LogD (pH = 5.5) -1.3813708 
LogD (pH = 7.4) -2.8843117  Log P 0.42380622 
Molar Refractivity 68.7899 cm3 Polarizability 26.947578 Å3
Polar Surface Area 118.72 Å2 Rotatable Bonds
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% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C13H16N2O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 96098 external link
Packaging
1 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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