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112573-73-6 molecular structure
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benzyl 2-[(2S)-2-[(acetylsulfanyl)methyl]-3-phenylpropanamido]acetate

ChemBase ID: 127210
Molecular Formular: C21H23NO4S
Molecular Mass: 385.47662
Monoisotopic Mass: 385.13477922
SMILES and InChIs

SMILES:
O=C(SC[C@H](C(=O)NCC(=O)OCc1ccccc1)Cc1ccccc1)C
Canonical SMILES:
O=C(CNC(=O)[C@H](Cc1ccccc1)CSC(=O)C)OCc1ccccc1
InChI:
InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)/t19-/m1/s1
InChIKey:
ODUOJXZPIYUATO-LJQANCHMSA-N

Cite this record

CBID:127210 http://www.chembase.cn/molecule-127210.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl 2-[(2S)-2-[(acetylsulfanyl)methyl]-3-phenylpropanamido]acetate
IUPAC Traditional name
ecadotril
Synonyms
Ecadotril
CAS Number
112573-73-6
PubChem SID
162221532
PubChem CID
60561
Chemspider ID
54591
Wikipedia Title
Ecadotril

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.602205  H Acceptors
H Donor LogD (pH = 5.5) 3.1748388 
LogD (pH = 7.4) 3.1748364  Log P 3.1748388 
Molar Refractivity 105.9974 cm3 Polarizability 41.64099 Å3
Polar Surface Area 72.47 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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