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74292-94-7 molecular structure
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(2S)-2-amino-4-methyl(1-13C)pentanoic acid

ChemBase ID: 135723
Molecular Formular: C6H13NO2
Molecular Mass: 132.16557484
Monoisotopic Mass: 132.0979835
SMILES and InChIs

SMILES:
CC(C)C[C@@H]([13C](=O)O)N
Canonical SMILES:
N[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
InChIKey:
ROHFNLRQFUQHCH-SANWUMGISA-N

Cite this record

CBID:135723 http://www.chembase.cn/molecule-135723.html

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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
L-亮氨酸-1-13C
CAS Number
74292-94-7
MDL Number
MFCD00037583
PubChem SID
24872520
162229996
PubChem CID
135315

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 135315 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+1 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
Isotopic Purity
99 atom % 13C expand Show data source
Suitability
S & P tested expand Show data source
Mol. Weight
mol wt 132.17 by atom % calculation expand Show data source
Linear Formula
(CH3)2CHCH2CH(NH2)13CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 490059 external link
Packaging
1 g 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 - 661538 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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