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686-50-0 molecular structure
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2-[(2S)-2-amino-4-methylpentanamido]acetic acid

ChemBase ID: 133269
Molecular Formular: C8H16N2O3
Molecular Mass: 188.22424
Monoisotopic Mass: 188.11609238
SMILES and InChIs

SMILES:
CC(C)C[C@@H](C(=O)NCC(=O)O)N
Canonical SMILES:
CC(C[C@@H](C(=O)NCC(=O)O)N)C
InChI:
InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1
InChIKey:
LESXFEZIFXFIQR-LURJTMIESA-N

Cite this record

CBID:133269 http://www.chembase.cn/molecule-133269.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2S)-2-amino-4-methylpentanamido]acetic acid
IUPAC Traditional name
[(2S)-2-amino-4-methylpentanamido]acetic acid
Synonyms
Leu-Gly
(S)-2-(2-AMino-4-MethylpentanaMido)acetic acid
CAS Number
686-50-0
EC Number
211-688-9
MDL Number
MFCD00065940
PubChem SID
24896525
162227546
PubChem CID
97364

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 97364 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.943141  H Acceptors
H Donor LogD (pH = 5.5) -2.7002342 
LogD (pH = 7.4) -2.726365  Log P -2.6945624 
Molar Refractivity 46.9744 cm3 Polarizability 18.775614 Å3
Polar Surface Area 92.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - L9625 external link
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. L9625.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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