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71261-62-6 molecular structure
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2-amino-3-methylbutanoic acid

ChemBase ID: 138858
Molecular Formular: C5H11NO2
Molecular Mass: 118.1397489
Monoisotopic Mass: 118.07601349
SMILES and InChIs

SMILES:
CC(C)C(C(=O)O)[15NH2]
Canonical SMILES:
[15NH2]C(C(=O)O)C(C)C
InChI:
InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/i6+1
InChIKey:
KZSNJWFQEVHDMF-PTQBSOBMSA-N

Cite this record

CBID:138858 http://www.chembase.cn/molecule-138858.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-methylbutanoic acid
IUPAC Traditional name
valin
Synonyms
DL-Valine-15N
DL-缬氨酸-15N
CAS Number
71261-62-6
MDL Number
MFCD00084247
PubChem SID
24872456
162233109
PubChem CID
11815847

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
489115 external link Add to cart Please log in.
Data Source Data ID
PubChem 11815847 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7172735  H Acceptors
H Donor LogD (pH = 5.5) -1.9534721 
LogD (pH = 7.4) -1.9554411  Log P -1.9531364 
Molar Refractivity 29.4929 cm3 Polarizability 12.004493 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
295 °C (subl.)(lit.) expand Show data source
Mass Shift
M+1 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Isotopic Purity
98 atom % 15N expand Show data source
Mol. Weight
mol wt 118.14 by atom % calculation expand Show data source
Linear Formula
(CH3)2CHCH(15NH2)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 489115 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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