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1509-35-9 molecular structure
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(2R,3R)-2-amino-3-methylpentanoic acid

ChemBase ID: 77480
Molecular Formular: C6H13NO2
Molecular Mass: 131.17292
Monoisotopic Mass: 131.09462866
SMILES and InChIs

SMILES:
OC(=O)[C@@H]([C@@H](CC)C)N
Canonical SMILES:
CC[C@H]([C@H](C(=O)O)N)C
InChI:
InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m1/s1
InChIKey:
AGPKZVBTJJNPAG-RFZPGFLSSA-N

Cite this record

CBID:77480 http://www.chembase.cn/molecule-77480.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R)-2-amino-3-methylpentanoic acid
IUPAC Traditional name
D-isoleucine
Synonyms
D-Alloisoleucine
DL-2-Amino-3-methylpentanoic acid
DL-Isoleucine
(2R,3R)-2-Amino-3-methylpentanoic acid
H-D-Ile-OH
(2R, 3R)-2-Amino-3-methylpentanoic acid
D-Isoleucine
DL-2-氨基-3-甲基戊酸
DL-异亮氨酸
D-异亮氨酸
CAS Number
1509-35-9
319-78-8
443-79-8
EC Number
206-269-2
207-139-8
MDL Number
MFCD00064221
MFCD00004268
MFCD00066445
Beilstein Number
1721790
PubChem SID
24896122
24857992
24901618
162042352
PubChem CID
76551
FEMA ID
3295
Council of Europe Number
10127
Flavis Number
17.01

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7913082  H Acceptors
H Donor LogD (pH = 5.5) -1.5088165 
LogD (pH = 7.4) -1.5107228  Log P -1.5084066 
Molar Refractivity 34.0939 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
265°C subl. expand Show data source
290 °C (dec.)(lit.) expand Show data source
Optical Rotation
[α]/D 0±2°(lit.) expand Show data source
-40 (c=5 in 5N HCl) expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
NR4700000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Regulation Compliance
FCC expand Show data source
Purity
≥98% (TLC) expand Show data source
≥98.5% expand Show data source
≥99.0% (NT) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
puriss. expand Show data source
ReagentPlus® expand Show data source
Suitability
cell culture tested expand Show data source
Impurities
≤1% DL-alloisoleucine (GC) expand Show data source
≤10% allo-isomer expand Show data source
leucine, essentially free expand Show data source
Linear Formula
C2H5CH(CH3)CH(NH2)CO2H expand Show data source
CH3CH2CH(CH3)CH(NH2)COOH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - I7634 external link
Biochem/physiol Actions
D-Isoleucine may be used to help characterize and differentiate various D-amino acid oxidases. D-Isoleucine may be used to differentiate the activities of D- and L-isoleucine in processes such as the induction of pigmentation in B16F0 melanoma cells.
Sigma Aldrich - I6268 external link
Other Notes
四种立体异构体的混合物。
General description
This product is a mixture of four stereoisomers. Isoleucine is an essential amino acid. Isoleucine is a branched-chain amino acid (BCAA) that is frequently used in combination with the other branched chain amino acids, valine and leucine.
Sigma Aldrich - I5393 external link
Other Notes
四种立体异构体的混合物。
Sigma Aldrich - 298689 external link
Other Notes
A mixture of 4 stereoisomers.
Packaging
10, 50 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Sigma Aldrich - W329509 external link
Other Notes
A mixture of 4 stereoisomers.
Packaging
1 kg in poly bottle
1 sample in glass bottle
25, 100 g in poly bottle
Sigma Aldrich - 58884 external link
Other Notes
A mixture of 4 stereoisomers.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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