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1019641-03-2 molecular structure
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2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methylpropanoic acid

ChemBase ID: 135512
Molecular Formular: C19H19NO4
Molecular Mass: 326.3518689
Monoisotopic Mass: 326.12844299
SMILES and InChIs

SMILES:
CC(C)(C(=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
Canonical SMILES:
O=C([15NH]C(C(=O)O)(C)C)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C19H19NO4/c1-19(2,17(21)22)20-18(23)24-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h3-10,16H,11H2,1-2H3,(H,20,23)(H,21,22)/i20+1
InChIKey:
HOZZVEPRYYCBTO-UUZXFVOJSA-N

Cite this record

CBID:135512 http://www.chembase.cn/molecule-135512.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methylpropanoic acid
IUPAC Traditional name
2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methylpropanoic acid
Synonyms
2-Aminoisobutyric acid-15N, α-N-Fmoc
CAS Number
1019641-03-2
MDL Number
MFCD09842746
PubChem SID
162229786
PubChem CID
71309286

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
683663 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309286 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.759696  H Acceptors
H Donor LogD (pH = 5.5) 1.7369529 
LogD (pH = 7.4) 0.197654  Log P 3.478083 
Molar Refractivity 89.2904 cm3 Polarizability 35.835766 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)
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
50 expand Show data source
Safety Statements
61 expand Show data source
GHS Pictograms
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H400 expand Show data source
GHS Precautionary statements
P273 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
98% (CP) expand Show data source
Isotopic Purity
99 atom % 15N expand Show data source
Mol. Weight
mol wt 326.35 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
C19H1915NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 683663 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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