Home > Compound List > Compound details
16741-80-3 molecular structure
click picture or here to close

methyl (2R)-2-amino-3-(benzylsulfanyl)propanoate hydrochloride

ChemBase ID: 104140
Molecular Formular: C11H16ClNO2S
Molecular Mass: 261.76824
Monoisotopic Mass: 261.05902744
SMILES and InChIs

SMILES:
Cl.COC(=O)[C@@H](N)CSCc1ccccc1
Canonical SMILES:
COC(=O)[C@H](CSCc1ccccc1)N.Cl
InChI:
InChI=1S/C11H15NO2S.ClH/c1-14-11(13)10(12)8-15-7-9-5-3-2-4-6-9;/h2-6,10H,7-8,12H2,1H3;1H/t10-;/m0./s1
InChIKey:
QVJDVOZRQMIIHP-PPHPATTJSA-N

Cite this record

CBID:104140 http://www.chembase.cn/molecule-104140.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2R)-2-amino-3-(benzylsulfanyl)propanoate hydrochloride
IUPAC Traditional name
methyl (2R)-2-amino-3-(benzylsulfanyl)propanoate hydrochloride
Synonyms
(R)-Methyl 2-amino-3-(benzylthio)propanoate hydrochloride
S-BENZYL-L-CYSTEINE METHYL ESTER
CAS Number
16741-80-3
EC Number
240-803-5
MDL Number
MFCD00034845
PubChem SID
162091006
PubChem CID
45073222

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45073222 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.08911727  LogD (pH = 7.4) 1.4676838 
Log P 1.6234391  Molar Refractivity 62.3055 cm3
Polarizability 24.886658 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C, Desiccate expand Show data source
MSDS Link
Download expand Show data source
Purity
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02154842 external link
Hydrochloride Crystalline

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