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81110-05-6 molecular structure
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methyl 2-{2-[(acetylsulfanyl)methyl]-3-phenylpropanamido}acetate

ChemBase ID: 159495
Molecular Formular: C15H19NO4S
Molecular Mass: 309.38066
Monoisotopic Mass: 309.10347909
SMILES and InChIs

SMILES:
c1ccccc1CC(C(=O)NCC(=O)OC)CSC(=O)C
Canonical SMILES:
COC(=O)CNC(=O)C(Cc1ccccc1)CSC(=O)C
InChI:
InChI=1S/C15H19NO4S/c1-11(17)21-10-13(8-12-6-4-3-5-7-12)15(19)16-9-14(18)20-2/h3-7,13H,8-10H2,1-2H3,(H,16,19)
InChIKey:
ZZQJPPJIRYFBFN-UHFFFAOYSA-N

Cite this record

CBID:159495 http://www.chembase.cn/molecule-159495.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-{2-[(acetylsulfanyl)methyl]-3-phenylpropanamido}acetate
IUPAC Traditional name
methyl 2-{2-[(acetylsulfanyl)methyl]-3-phenylpropanamido}acetate
Synonyms
(+/-)-N-[2-[(Acetylthio)methyl]-1-oxo-3-phenylpropyl]glycine Methyl Ester
N-[2-[(Acetylthio)methyl]-1-oxo-3-phenylpropyl]glycine Methyl Ester
CAS Number
81110-05-6
PubChem SID
162253630
PubChem CID
6915716

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A188760 external link Add to cart
PubChem 6915716 external link
Data Source Data ID Price
TRC
A188760 external link Add to cart Please log in.
Data Source Data ID
PubChem 6915716 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.538715  H Acceptors
H Donor LogD (pH = 5.5) 1.4503657 
LogD (pH = 7.4) 1.4503629  Log P 1.4503657 
Molar Refractivity 81.3848 cm3 Polarizability 32.073742 Å3
Polar Surface Area 72.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Yellowish Liquid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A188760 external link
Intermediate for the synthesis of Thiorphan.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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