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162214501 molecular structure
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(2S)-4-(methylsulfanyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid

ChemBase ID: 120148
Molecular Formular: C13H15NO3S
Molecular Mass: 265.3281
Monoisotopic Mass: 265.07726435
SMILES and InChIs

SMILES:
N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)O)CCSC
Canonical SMILES:
CSCC[C@H](N1Cc2c(C1=O)cccc2)C(=O)O
InChI:
InChI=1S/C13H15NO3S/c1-18-7-6-11(13(16)17)14-8-9-4-2-3-5-10(9)12(14)15/h2-5,11H,6-8H2,1H3,(H,16,17)/t11-/m0/s1
InChIKey:
IQXRWPVUENIJCR-NSHDSACASA-N

Cite this record

CBID:120148 http://www.chembase.cn/molecule-120148.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-4-(methylsulfanyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
IUPAC Traditional name
(2S)-4-(methylsulfanyl)-2-(1-oxo-3H-isoindol-2-yl)butanoic acid
Synonyms
(S)-4-(methylthio)-2-(1-oxoisoindolin-2-yl)butanoic acid
PubChem SID
162214501
PubChem CID
1852502

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1852502 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6831827  H Acceptors
H Donor LogD (pH = 5.5) -0.094421014 
LogD (pH = 7.4) -1.591533  Log P 1.7206415 
Molar Refractivity 71.1516 cm3 Polarizability 27.074917 Å3
Polar Surface Area 57.61 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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