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2629-59-6 molecular structure
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(2R)-2-amino-3-(ethylsulfanyl)propanoic acid

ChemBase ID: 102438
Molecular Formular: C5H11NO2S
Molecular Mass: 149.21134
Monoisotopic Mass: 149.0510496
SMILES and InChIs

SMILES:
CCSC[C@H](N)C(=O)O
Canonical SMILES:
CCSC[C@@H](C(=O)O)N
InChI:
InChI=1S/C5H11NO2S/c1-2-9-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
InChIKey:
ULXKXLZEOGLCRJ-BYPYZUCNSA-N

Cite this record

CBID:102438 http://www.chembase.cn/molecule-102438.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-3-(ethylsulfanyl)propanoic acid
IUPAC Traditional name
(2R)-2-amino-3-(ethylsulfanyl)propanoic acid
Synonyms
S-Ethyl-L-cysteine
S-ETHYL-L-CYSTEINE
CAS Number
2629-59-6
EC Number
220-106-2
MDL Number
MFCD00020387
PubChem SID
24894439
162088107
PubChem CID
92185

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 92185 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.538969  H Acceptors
H Donor LogD (pH = 5.5) -2.15146 
LogD (pH = 7.4) -2.15834  Log P -2.1513925 
Molar Refractivity 37.6724 cm3 Polarizability 15.070974 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
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German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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