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41017-96-3 molecular structure
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2-(2-amino-3-methylpentanamido)-3-methylbutanoic acid

ChemBase ID: 102543
Molecular Formular: C11H22N2O3
Molecular Mass: 230.30398
Monoisotopic Mass: 230.16304257
SMILES and InChIs

SMILES:
CCC(C)C(N)C(=O)NC(C(C)C)C(=O)O
Canonical SMILES:
CCC(C(C(=O)NC(C(=O)O)C(C)C)N)C
InChI:
InChI=1S/C11H22N2O3/c1-5-7(4)8(12)10(14)13-9(6(2)3)11(15)16/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)
InChIKey:
BCXBIONYYJCSDF-UHFFFAOYSA-N

Cite this record

CBID:102543 http://www.chembase.cn/molecule-102543.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-amino-3-methylpentanamido)-3-methylbutanoic acid
IUPAC Traditional name
2-(2-amino-3-methylpentanamido)-3-methylbutanoic acid
Synonyms
ILE-VAL
CAS Number
41017-96-3
PubChem SID
162089986
PubChem CID
435949

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02102091 external link Add to cart Please log in.
Data Source Data ID
PubChem 435949 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0632734  H Acceptors
H Donor LogD (pH = 5.5) -1.1687351 
LogD (pH = 7.4) -1.1864514  Log P -1.1608226 
Molar Refractivity 60.3869 cm3 Polarizability 24.26529 Å3
Polar Surface Area 92.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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