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164280687 molecular structure
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methyl (2S)-2-[(1-benzyl-1H-indol-3-yl)formamido]-4-(methylsulfanyl)butanoate

ChemBase ID: 224777
Molecular Formular: C22H24N2O3S
Molecular Mass: 396.50256
Monoisotopic Mass: 396.15076364
SMILES and InChIs

SMILES:
c1(cn(c2c1cccc2)Cc1ccccc1)C(=O)N[C@H](C(=O)OC)CCSC
Canonical SMILES:
CSCC[C@@H](C(=O)OC)NC(=O)c1cn(c2c1cccc2)Cc1ccccc1
InChI:
InChI=1S/C22H24N2O3S/c1-27-22(26)19(12-13-28-2)23-21(25)18-15-24(14-16-8-4-3-5-9-16)20-11-7-6-10-17(18)20/h3-11,15,19H,12-14H2,1-2H3,(H,23,25)/t19-/m0/s1
InChIKey:
IZORIURWEFYZMI-IBGZPJMESA-N

Cite this record

CBID:224777 http://www.chembase.cn/molecule-224777.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-2-[(1-benzyl-1H-indol-3-yl)formamido]-4-(methylsulfanyl)butanoate
IUPAC Traditional name
methyl (2S)-2-[(1-benzylindol-3-yl)formamido]-4-(methylsulfanyl)butanoate
PubChem SID
164280687
PubChem CID
51549797

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 51549797 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.17967  H Acceptors
H Donor LogD (pH = 5.5) 3.9385433 
LogD (pH = 7.4) 3.9385433  Log P 3.9385433 
Molar Refractivity 113.0652 cm3 Polarizability 44.605675 Å3
Polar Surface Area 60.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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