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144332-60-5 molecular structure
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2-{[(benzyloxy)carbonyl](methyl)amino}-2-methylpropanoic acid

ChemBase ID: 148774
Molecular Formular: C13H17NO4
Molecular Mass: 251.27838
Monoisotopic Mass: 251.11575803
SMILES and InChIs

SMILES:
CC(C)(C(=O)O)N(C)C(=O)OCc1ccccc1
Canonical SMILES:
CN(C(C(=O)O)(C)C)C(=O)OCc1ccccc1
InChI:
InChI=1S/C13H17NO4/c1-13(2,11(15)16)14(3)12(17)18-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,15,16)
InChIKey:
QCDSXBNEBTVGTP-UHFFFAOYSA-N

Cite this record

CBID:148774 http://www.chembase.cn/molecule-148774.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(benzyloxy)carbonyl](methyl)amino}-2-methylpropanoic acid
IUPAC Traditional name
2-{[(benzyloxy)carbonyl](methyl)amino}-2-methylpropanoic acid
Synonyms
Z-N,2-Dimethylalanine
Z-N-Me-Aib-OH
Z-N,2-二甲基丙氨酸
CAS Number
144332-60-5
MDL Number
MFCD00191898
Beilstein Number
3347632
PubChem SID
24851570
162242949
PubChem CID
736175

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
192902 external link Add to cart Please log in.
Data Source Data ID
PubChem 736175 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8553674  H Acceptors
H Donor LogD (pH = 5.5) 0.59160036 
LogD (pH = 7.4) -0.99573636  Log P 2.2403414 
Molar Refractivity 65.7873 cm3 Polarizability 25.662024 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
135-138 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
98% expand Show data source
Linear Formula
C6H5CH2OCON(CH3)C(CH3)2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 192902 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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