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4467-67-8 molecular structure
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(2S)-2-amino-N-(4-methoxynaphthalen-2-yl)propanamide

ChemBase ID: 131179
Molecular Formular: C14H16N2O2
Molecular Mass: 244.28904
Monoisotopic Mass: 244.12117776
SMILES and InChIs

SMILES:
C[C@@H](C(=O)Nc1cc2ccccc2c(c1)OC)N
Canonical SMILES:
COc1cc(NC(=O)[C@@H](N)C)cc2c1cccc2
InChI:
InChI=1S/C14H16N2O2/c1-9(15)14(17)16-11-7-10-5-3-4-6-12(10)13(8-11)18-2/h3-9H,15H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKey:
HHHWOVLNFWAAAF-VIFPVBQESA-N

Cite this record

CBID:131179 http://www.chembase.cn/molecule-131179.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)propanamide
IUPAC Traditional name
(2S)-2-amino-N-(4-methoxynaphthalen-2-yl)propanamide
Synonyms
L-Alanine 4-methoxy-β-naphthylamide
CAS Number
4467-67-8
MDL Number
MFCD00055901
PubChem SID
24890558
162225457
PubChem CID
688367

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A1541 external link Add to cart Please log in.
Data Source Data ID
PubChem 688367 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.9111395  H Acceptors
H Donor LogD (pH = 5.5) -0.86635053 
LogD (pH = 7.4) 0.8023324  Log P 1.687396 
Molar Refractivity 71.688 cm3 Polarizability 28.621288 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

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A1541 external link
Substrates
Fluorogenic substrate for aminopeptidase M

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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