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4467-68-9 molecular structure
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(2S)-2-amino-N-(4-methoxynaphthalen-2-yl)-4-methylpentanamide hydrochloride

ChemBase ID: 131180
Molecular Formular: C17H23ClN2O2
Molecular Mass: 322.82972
Monoisotopic Mass: 322.14480567
SMILES and InChIs

SMILES:
CC(C)C[C@@H](C(=O)Nc1cc2ccccc2c(c1)OC)N.Cl
Canonical SMILES:
COc1cc(NC(=O)[C@H](CC(C)C)N)cc2c1cccc2.Cl
InChI:
InChI=1S/C17H22N2O2.ClH/c1-11(2)8-15(18)17(20)19-13-9-12-6-4-5-7-14(12)16(10-13)21-3;/h4-7,9-11,15H,8,18H2,1-3H3,(H,19,20);1H/t15-;/m0./s1
InChIKey:
NECOEODWTUWPBP-RSAXXLAASA-N

Cite this record

CBID:131180 http://www.chembase.cn/molecule-131180.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-N-(4-methoxynaphthalen-2-yl)-4-methylpentanamide hydrochloride
IUPAC Traditional name
(2S)-2-amino-N-(4-methoxynaphthalen-2-yl)-4-methylpentanamide hydrochloride
Synonyms
L-Leucine 4-methoxy-β-naphthylamide hydrochloride
CAS Number
4467-68-9
EC Number
224-735-3
MDL Number
MFCD00034967
PubChem SID
162225458
PubChem CID
21149323

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
L3387 external link Add to cart Please log in.
Data Source Data ID
PubChem 21149323 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.900662  H Acceptors
H Donor LogD (pH = 5.5) 0.3589241 
LogD (pH = 7.4) 2.0182133  Log P 2.9415061 
Molar Refractivity 85.3616 cm3 Polarizability 34.159832 Å3
Polar Surface Area 64.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
40 expand Show data source
Safety Statements
22-36 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H351 expand Show data source
GHS Precautionary statements
P281 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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