Home > Compound List > Compound details
164256627 molecular structure
click picture or here to close

methyl (2S)-2-({[2-(4-methoxyphenyl)ethyl]carbamoyl}amino)-4-(methylsulfanyl)butanoate

ChemBase ID: 200717
Molecular Formular: C16H24N2O4S
Molecular Mass: 340.43776
Monoisotopic Mass: 340.14567826
SMILES and InChIs

SMILES:
C(=O)(N[C@H](C(=O)OC)CCSC)NCCc1ccc(cc1)OC
Canonical SMILES:
CSCC[C@@H](C(=O)OC)NC(=O)NCCc1ccc(cc1)OC
InChI:
InChI=1S/C16H24N2O4S/c1-21-13-6-4-12(5-7-13)8-10-17-16(20)18-14(9-11-23-3)15(19)22-2/h4-7,14H,8-11H2,1-3H3,(H2,17,18,20)/t14-/m0/s1
InChIKey:
UJXSORRZHRVPJC-AWEZNQCLSA-N

Cite this record

CBID:200717 http://www.chembase.cn/molecule-200717.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-2-({[2-(4-methoxyphenyl)ethyl]carbamoyl}amino)-4-(methylsulfanyl)butanoate
IUPAC Traditional name
methyl (2S)-2-({[2-(4-methoxyphenyl)ethyl]carbamoyl}amino)-4-(methylsulfanyl)butanoate
PubChem SID
164256627
PubChem CID
1758708

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1758708 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.504634  H Acceptors
H Donor LogD (pH = 5.5) 1.7830513 
LogD (pH = 7.4) 1.7830513  Log P 1.7830513 
Molar Refractivity 91.2031 cm3 Polarizability 35.6138 Å3
Polar Surface Area 76.66 Å2 Rotatable Bonds 10 
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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle