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89836-92-0 molecular structure
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(2R)-2-amino-4-methyl(2-2H)pentanoic acid

ChemBase ID: 138881
Molecular Formular: C6H13NO2
Molecular Mass: 131.17292
Monoisotopic Mass: 131.09462866
SMILES and InChIs

SMILES:
[C@@H](CC(C)C)(C(=O)O)N
Canonical SMILES:
N[C@@H](C(=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-/m1/s1
InChIKey:
ROHFNLRQFUQHCH-RXMQYKEDSA-N

Cite this record

CBID:138881 http://www.chembase.cn/molecule-138881.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-4-methyl(2-2H)pentanoic acid
IUPAC Traditional name
(2R)-2-amino-4-methyl(2-2H)pentanoic acid
Synonyms
D-Leucine-2-d1
D-亮氨酸-2-d1
CAS Number
89836-92-0
MDL Number
MFCD01075439
PubChem SID
162233132
24872744
PubChem CID
13000952

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
492396 external link Add to cart Please log in.
Data Source Data ID
PubChem 13000952 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]23/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
German water hazard class
3 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 132.17 by atom % calculation expand Show data source
Linear Formula
(CH3)2CHCH2CD(NH2)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 492396 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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