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581076-72-4 molecular structure
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(2R)-3-[(3,4-dimethylphenyl)sulfanyl]-2-acetamidopropanoic acid

ChemBase ID: 159245
Molecular Formular: C13H17NO3S
Molecular Mass: 267.34398
Monoisotopic Mass: 267.09291441
SMILES and InChIs

SMILES:
[C@@H](CSc1ccc(c(c1)C)C)(NC(=O)C)C(=O)O
Canonical SMILES:
CC(=O)N[C@H](C(=O)O)CSc1ccc(c(c1)C)C
InChI:
InChI=1S/C13H17NO3S/c1-8-4-5-11(6-9(8)2)18-7-12(13(16)17)14-10(3)15/h4-6,12H,7H2,1-3H3,(H,14,15)(H,16,17)/t12-/m0/s1
InChIKey:
ZLJANJUVOQDAHZ-LBPRGKRZSA-N

Cite this record

CBID:159245 http://www.chembase.cn/molecule-159245.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-3-[(3,4-dimethylphenyl)sulfanyl]-2-acetamidopropanoic acid
IUPAC Traditional name
(2R)-3-[(3,4-dimethylphenyl)sulfanyl]-2-acetamidopropanoic acid
Synonyms
N-Acetyl-S-(3,4-dimethylphenyl)-L-cysteine
3,4-DPMA
N-Acetyl-S-(3,4-dimethylbenzene)-L-cysteine
CAS Number
581076-72-4
PubChem SID
162253380
PubChem CID
46783591

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A173755 external link Add to cart
PubChem 46783591 external link
Data Source Data ID Price
TRC
A173755 external link Add to cart Please log in.
Data Source Data ID
PubChem 46783591 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9922562  H Acceptors
H Donor LogD (pH = 5.5) 0.563503 
LogD (pH = 7.4) -1.083073  Log P 2.0804226 
Molar Refractivity 72.326 cm3 Polarizability 27.844156 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Ethanol expand Show data source
Methanol expand Show data source
Apperance
Light Tan Solid expand Show data source
Melting Point
138-140°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Gonzalez-Reche, L., et al.: Arch. Toxicol., 77, 80 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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