Home > Compound List > Compound details
202407-30-5 molecular structure
click picture or here to close

(2S)-2-amino-3-(13C)methyl(1,2,3,4-13C4)butanoic acid

ChemBase ID: 135852
Molecular Formular: C5H11NO2
Molecular Mass: 123.10302309
Monoisotopic Mass: 123.09278768
SMILES and InChIs

SMILES:
[13CH3][13CH]([13CH3])[13C@@H]([13C](=O)O)[15NH2]
Canonical SMILES:
[15NH2][13C@H]([13C](=O)O)[13CH]([13CH3])[13CH3]
InChI:
InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKey:
KZSNJWFQEVHDMF-XAFSXMPTSA-N

Cite this record

CBID:135852 http://www.chembase.cn/molecule-135852.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-(13C)methyl(1,2,3,4-13C4)butanoic acid
IUPAC Traditional name
(2S)-2-amino-3-(13C)methyl(1,2,3,4-13C4)butanoic acid
Synonyms
L-Valine-ul-13C,15N
L-Valine-13C5,15N
SILAC Amino Acid
L-缬氨酸-13C5,15N
CAS Number
202407-30-5
MDL Number
MFCD00144708
PubChem SID
24881775
162230123
PubChem CID
12164856

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12164856 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
295-300 °C (subl.)(lit.) expand Show data source
Optical Rotation
[α]25/D +26.6°, c = 1 in 5 M HCl expand Show data source
Mass Shift
M+6 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
99% chiral purity basis expand Show data source
Isotopic Purity
98 atom % 13C expand Show data source
98 atom % 15N expand Show data source
Mol. Weight
mol wt 123.10 by atom % calculation expand Show data source
Linear Formula
(13CH3)213CH13CH(15NH2)13CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 600148 external link
Packaging
1 g in glass bottle
250 mg in glass bottle
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.
Sigma Aldrich - 658197 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle