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42294-52-0 molecular structure
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(2R)-2-amino-3-{[(4-methylphenyl)methyl]sulfanyl}propanoic acid

ChemBase ID: 293607
Molecular Formular: C11H15NO2S
Molecular Mass: 225.3073
Monoisotopic Mass: 225.08234973
SMILES and InChIs

SMILES:
[C@H](N)(CSCc1ccc(C)cc1)C(=O)O
Canonical SMILES:
N[C@H](C(=O)O)CSCc1ccc(cc1)C
InChI:
InChI=1S/C11H15NO2S/c1-8-2-4-9(5-3-8)6-15-7-10(12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-/m0/s1
InChIKey:
QOAPFSZIUBUTNW-JTQLQIEISA-N

Cite this record

CBID:293607 http://www.chembase.cn/molecule-293607.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-3-{[(4-methylphenyl)methyl]sulfanyl}propanoic acid
IUPAC Traditional name
(2R)-2-amino-3-{[(4-methylphenyl)methyl]sulfanyl}propanoic acid
Synonyms
S-p-Methylbenzyl-L-cysteine
CAS Number
42294-52-0
MDL Number
MFCD00038576
PubChem SID
180679138
PubChem CID
13994756

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD33650 Please log in.
Data Source Data ID
PubChem 13994756 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.277497  H Acceptors
H Donor LogD (pH = 5.5) -0.27096656 
LogD (pH = 7.4) -0.27812243  Log P -0.27102387 
Molar Refractivity 62.5776 cm3 Polarizability 24.555178 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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