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100992-60-7 molecular structure
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2-(3-amino-2-hydroxy-4-phenylbutanamido)-4-methylpentanoic acid hydrochloride

ChemBase ID: 155211
Molecular Formular: C16H25ClN2O4
Molecular Mass: 344.8337
Monoisotopic Mass: 344.15028497
SMILES and InChIs

SMILES:
CC(C)CC(C(=O)O)NC(=O)C(C(Cc1ccccc1)N)O.Cl
Canonical SMILES:
OC(C(=O)NC(C(=O)O)CC(C)C)C(Cc1ccccc1)N.Cl
InChI:
InChI=1S/C16H24N2O4.ClH/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11;/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22);1H
InChIKey:
XGDFITZJGKUSDK-UHFFFAOYSA-N

Cite this record

CBID:155211 http://www.chembase.cn/molecule-155211.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-amino-2-hydroxy-4-phenylbutanamido)-4-methylpentanoic acid hydrochloride
IUPAC Traditional name
bestatin hydrochloride
Synonyms
([2R,3R]-3-Amino-2-hydroxy-4-phenylbutanoyl)-L-leucine
Epibestatin hydrochloride
CAS Number
100992-60-7
MDL Number
MFCD00070386
PubChem SID
24278406
162249349
PubChem CID
16219297

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
E0381 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219297 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7260025  H Acceptors
H Donor LogD (pH = 5.5) -1.1024202 
LogD (pH = 7.4) -1.1396116  Log P -1.0995758 
Molar Refractivity 82.0498 cm3 Polarizability 32.62761 Å3
Polar Surface Area 112.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C16H24N2O4 · HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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