Home > Compound List > Compound details
80134-83-4 molecular structure
click picture or here to close

(2S)-2-amino-4-methyl(1-13C)pentanoic acid

ChemBase ID: 135721
Molecular Formular: C6H13NO2
Molecular Mass: 133.15898374
Monoisotopic Mass: 133.09501839
SMILES and InChIs

SMILES:
CC(C)C[C@@H]([13C](=O)O)[15NH2]
Canonical SMILES:
[15NH2][C@H]([13C](=O)O)CC(C)C
InChI:
InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1/i6+1,7+1
InChIKey:
ROHFNLRQFUQHCH-XAAHKOKXSA-N

Cite this record

CBID:135721 http://www.chembase.cn/molecule-135721.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-4-methyl(1-13C)pentanoic acid
IUPAC Traditional name
(2S)-2-amino-4-methyl(1-13C)pentanoic acid
Synonyms
L-Leucine-1-13C,15N
L-亮氨酸-1-13C,15N
CAS Number
80134-83-4
MDL Number
MFCD04113750
PubChem SID
24872521
162229994
PubChem CID
16213457

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16213457 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.787709  H Acceptors
H Donor LogD (pH = 5.5) -1.58655 
LogD (pH = 7.4) -1.5889318  Log P -1.5861572 
Molar Refractivity 34.1709 cm3 Polarizability 13.835553 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
>300 °C(lit.) expand Show data source
Optical Rotation
[α]25/D +14.5°, c = 2 in 5 M HCl expand Show data source
Mass Shift
M+2 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
Isotopic Purity
98 atom % 15N expand Show data source
99 atom % 13C expand Show data source
Suitability
S & P tested expand Show data source
Mol. Weight
mol wt 133.15 by atom % calculation expand Show data source
Linear Formula
(CH3)2CHCH2CH(15NH2)13CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 661546 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.
Sigma Aldrich - 490067 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