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2566-33-8 molecular structure
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4-methyl-2-(methylamino)pentanoic acid

ChemBase ID: 133702
Molecular Formular: C7H15NO2
Molecular Mass: 145.1995
Monoisotopic Mass: 145.11027873
SMILES and InChIs

SMILES:
CC(C)CC(C(=O)O)NC
Canonical SMILES:
CNC(C(=O)O)CC(C)C
InChI:
InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)
InChIKey:
XJODGRWDFZVTKW-UHFFFAOYSA-N

Cite this record

CBID:133702 http://www.chembase.cn/molecule-133702.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-2-(methylamino)pentanoic acid
IUPAC Traditional name
N-methylleucine
Synonyms
N-Methyl-DL-leucine
CAS Number
2566-33-8
MDL Number
MFCD00037758
PubChem SID
162227979
PubChem CID
567743

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 567743 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.4177327  H Acceptors
H Donor LogD (pH = 5.5) -1.3635913 
LogD (pH = 7.4) -1.3635553  Log P -1.3633945 
Molar Refractivity 38.9455 cm3 Polarizability 15.66981 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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