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103974-29-4 molecular structure
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(2S)-2-acetamido-3-[(methylcarbamoyl)sulfanyl]propanoic acid

ChemBase ID: 159360
Molecular Formular: C7H12N2O4S
Molecular Mass: 220.24618
Monoisotopic Mass: 220.05177787
SMILES and InChIs

SMILES:
C(=O)(SC[C@@H](NC(=O)C)C(=O)O)NC
Canonical SMILES:
CNC(=O)SC[C@H](C(=O)O)NC(=O)C
InChI:
InChI=1S/C7H12N2O4S/c1-4(10)9-5(6(11)12)3-14-7(13)8-2/h5H,3H2,1-2H3,(H,8,13)(H,9,10)(H,11,12)/t5-/m1/s1
InChIKey:
MXRPNYMMDLFYDL-RXMQYKEDSA-N

Cite this record

CBID:159360 http://www.chembase.cn/molecule-159360.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-acetamido-3-[(methylcarbamoyl)sulfanyl]propanoic acid
IUPAC Traditional name
(2S)-2-acetamido-3-[(methylcarbamoyl)sulfanyl]propanoic acid
Synonyms
S-(N-Methylcarbamoyl)-N-acetylcysteine
N-Acetyl-S-(N-methylcarbamoyl)-L-cysteine
CAS Number
103974-29-4
PubChem SID
162253495
PubChem CID
14178828

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A186625 external link Add to cart
PubChem 14178828 external link
Data Source Data ID Price
TRC
A186625 external link Add to cart Please log in.
Data Source Data ID
PubChem 14178828 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5701087  H Acceptors
H Donor LogD (pH = 5.5) -2.90476 
LogD (pH = 7.4) -4.3338146  Log P -0.98057467 
Molar Refractivity 50.7086 cm3 Polarizability 19.84878 Å3
Polar Surface Area 95.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A186625 external link
A urinary metabolite of the hepatotoxic experimental antitumour agent N-Methylformamide (NSC 3051) in mouse, rat and man.

REFERENCES

REFERENCES

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  • • Kestell, P., et al.: Biochem. Pharmacol., 35, 14, 2283 (1986)
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PATENTS

PATENTS

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INTERNET

INTERNET

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