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65681-11-0 molecular structure
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(2S)-2-amino-5-(benzyloxy)-5-oxopentanoic acid

ChemBase ID: 59952
Molecular Formular: C12H15NO4
Molecular Mass: 237.2518
Monoisotopic Mass: 237.10010797
SMILES and InChIs

SMILES:
C(=O)([C@H](CCC(=O)OCc1ccccc1)N)O
Canonical SMILES:
O=C(OCc1ccccc1)CC[C@@H](C(=O)O)N
InChI:
InChI=1S/C12H15NO4/c13-10(12(15)16)6-7-11(14)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,15,16)/t10-/m0/s1
InChIKey:
BGGHCRNCRWQABU-JTQLQIEISA-N

Cite this record

CBID:59952 http://www.chembase.cn/molecule-59952.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-5-(benzyloxy)-5-oxopentanoic acid
IUPAC Traditional name
(2S)-2-amino-5-(benzyloxy)-5-oxopentanoic acid
Synonyms
(S)-2-Amino-5-(benzyloxy)-5-oxopentanoic acid
L-Glutamic acid β-benzyl ester
L-Glutamic acid 5-benzyl ester
γ-BENZYL-L-GLUTAMATE
L-Glutamic acid γ-benzyl ester
(2S)-2-Amino-5-(benzyloxy)-5-oxopentanoic acid
L-谷氨酸-5-苄酯
L-谷氨酸 γ-苄酯
CAS Number
65681-11-0
1676-73-9
EC Number
216-826-1
MDL Number
MFCD00002633
Beilstein Number
1885646
PubChem SID
162064715
24872949
24895347
PubChem CID
122337

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.938334  H Acceptors
H Donor LogD (pH = 5.5) -1.3240203 
LogD (pH = 7.4) -1.3270521  Log P -1.3240392 
Molar Refractivity 60.6694 cm3 Polarizability 24.20611 Å3
Polar Surface Area 89.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
181-182 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +19±2°, c = 1% in acetic acid expand Show data source
Storage Condition
2-8°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
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German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99.0% (T) expand Show data source
95+% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5CH2OCOCH2CH2CH(NH2)COOH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 49510 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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