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24008-82-0 molecular structure
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2-amino-3-hydroxy-N-[2-(4-hydroxyphenyl)-1-[(naphthalen-2-yl)carbamoyl]ethyl]propanamide

ChemBase ID: 133203
Molecular Formular: C22H23N3O4
Molecular Mass: 393.43572
Monoisotopic Mass: 393.16885623
SMILES and InChIs

SMILES:
c1ccc2cc(ccc2c1)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(CO)N
Canonical SMILES:
OCC(C(=O)NC(C(=O)Nc1ccc2c(c1)cccc2)Cc1ccc(cc1)O)N
InChI:
InChI=1S/C22H23N3O4/c23-19(13-26)21(28)25-20(11-14-5-9-18(27)10-6-14)22(29)24-17-8-7-15-3-1-2-4-16(15)12-17/h1-10,12,19-20,26-27H,11,13,23H2,(H,24,29)(H,25,28)
InChIKey:
MAQKGNBGUVFWNR-UHFFFAOYSA-N

Cite this record

CBID:133203 http://www.chembase.cn/molecule-133203.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-hydroxy-N-[2-(4-hydroxyphenyl)-1-[(naphthalen-2-yl)carbamoyl]ethyl]propanamide
IUPAC Traditional name
2-amino-3-hydroxy-N-[2-(4-hydroxyphenyl)-1-[(naphthalen-2-yl)carbamoyl]ethyl]propanamide
Synonyms
Ser-Tyr β-naphthylamide
CAS Number
24008-82-0
MDL Number
MFCD00055915
PubChem SID
162227480
24899659
PubChem CID
3632877

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
S5628 external link Add to cart Please log in.
Data Source Data ID
PubChem 3632877 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.508045  H Acceptors
H Donor LogD (pH = 5.5) -0.39468697 
LogD (pH = 7.4) 1.2305145  Log P 1.4820509 
Molar Refractivity 110.6658 cm3 Polarizability 43.626675 Å3
Polar Surface Area 124.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Apperance
off-white powder expand Show data source
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
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - S5628 external link
Substrates
Substrate for cathepsin C

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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