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2577-46-0,18598-74-8 molecular structure
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methyl 2-amino-3-methylpentanoate

ChemBase ID: 43568
Molecular Formular: C7H15NO2
Molecular Mass: 145.1995
Monoisotopic Mass: 145.11027873
SMILES and InChIs

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

Cite this record

CBID:43568 http://www.chembase.cn/molecule-43568.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-amino-3-methylpentanoate
IUPAC Traditional name
methyl 2-amino-3-methylpentanoate
Synonyms
Methyl 2-amino-3-methylpentanoate
CAS Number
2577-46-0,18598-74-8
MDL Number
MFCD06655004
PubChem SID
162048331
PubChem CID
437686

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 437686 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0398047  LogD (pH = 7.4) 0.5620186 
Log P 0.89924663  Molar Refractivity 38.863 cm3
Polarizability 15.9186325 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
Oil expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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