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15030-72-5 molecular structure
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2-{[(benzyloxy)carbonyl]amino}-2-methylpropanoic acid

ChemBase ID: 150825
Molecular Formular: C12H15NO4
Molecular Mass: 237.2518
Monoisotopic Mass: 237.10010797
SMILES and InChIs

SMILES:
CC(C)(C(=O)O)NC(=O)OCc1ccccc1
Canonical SMILES:
O=C(NC(C(=O)O)(C)C)OCc1ccccc1
InChI:
InChI=1S/C12H15NO4/c1-12(2,10(14)15)13-11(16)17-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,13,16)(H,14,15)
InChIKey:
QKVCSJBBYNYZNM-UHFFFAOYSA-N

Cite this record

CBID:150825 http://www.chembase.cn/molecule-150825.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(benzyloxy)carbonyl]amino}-2-methylpropanoic acid
IUPAC Traditional name
2-{[(benzyloxy)carbonyl]amino}-2-methylpropanoic acid
Synonyms
Z-2-Methylalanine
Z-Aib-OH
2-(((Benzyloxy)carbonyl)aMino)-2-Methylpropanoic acid
Z-2-甲基丙氨酸
CAS Number
15030-72-5
MDL Number
MFCD00004190
Beilstein Number
2218009
PubChem SID
162244985
24863089
PubChem CID
294936

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 294936 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.78648  H Acceptors
H Donor LogD (pH = 5.5) 0.30141065 
LogD (pH = 7.4) -1.251874  Log P 2.0166655 
Molar Refractivity 60.8906 cm3 Polarizability 23.83063 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
65-69 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
≥98.0% (TLC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
technical grade expand Show data source
Linear Formula
C6H5CH2O2CNHC(CH3)2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 370940 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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