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31872-98-7 molecular structure
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(2S)-2-amino-5-methylhexanoic acid

ChemBase ID: 795725
Molecular Formular: C7H15NO2
Molecular Mass: 145.1995
Monoisotopic Mass: 145.11027873
SMILES and InChIs

SMILES:
C(=O)([C@H](CCC(C)C)N)O
Canonical SMILES:
N[C@H](C(=O)O)CCC(C)C
InChI:
InChI=1S/C7H15NO2/c1-5(2)3-4-6(8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m0/s1
InChIKey:
FMUMEWVNYMUECA-LURJTMIESA-N

Cite this record

CBID:795725 http://www.chembase.cn/molecule-795725.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-5-methylhexanoic acid
IUPAC Traditional name
(2S)-2-amino-5-methylhexanoic acid
Synonyms
(S)-2-AMino-5-Methylhexanoic acid
CAS Number
31872-98-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O300 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8459175  H Acceptors
H Donor LogD (pH = 5.5) -1.1419102 
LogD (pH = 7.4) -1.1441424  Log P -1.1414474 
Molar Refractivity 38.7719 cm3 Polarizability 15.66981 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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