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95977-55-2 molecular structure
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2-(2-amino-3-methylbutanamido)-4-methylpentanoic acid hydrochloride

ChemBase ID: 132261
Molecular Formular: C11H23ClN2O3
Molecular Mass: 266.76492
Monoisotopic Mass: 266.13972029
SMILES and InChIs

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

Cite this record

CBID:132261 http://www.chembase.cn/molecule-132261.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-amino-3-methylbutanamido)-4-methylpentanoic acid hydrochloride
IUPAC Traditional name
val-leu hydrochloride
Synonyms
Val-Leu hydrochloride
CAS Number
95977-55-2
MDL Number
MFCD00238273
PubChem SID
162226538
PubChem CID
18531020

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 18531020 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.066832  H Acceptors
H Donor LogD (pH = 5.5) -1.2468137 
LogD (pH = 7.4) -1.2639023  Log P -1.2388154 
Molar Refractivity 60.4639 cm3 Polarizability 24.26529 Å3
Polar Surface Area 92.42 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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