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554-94-9 molecular structure
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(2S)-2-(2-aminoacetamido)-4-(methylsulfanyl)butanoic acid

ChemBase ID: 102490
Molecular Formular: C7H14N2O3S
Molecular Mass: 206.26266
Monoisotopic Mass: 206.07251332
SMILES and InChIs

SMILES:
CSCC[C@H](NC(=O)CN)C(=O)O
Canonical SMILES:
CSCC[C@@H](C(=O)O)NC(=O)CN
InChI:
InChI=1S/C7H14N2O3S/c1-13-3-2-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
InChIKey:
PFMUCCYYAAFKTH-YFKPBYRVSA-N

Cite this record

CBID:102490 http://www.chembase.cn/molecule-102490.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-(2-aminoacetamido)-4-(methylsulfanyl)butanoic acid
IUPAC Traditional name
(2S)-2-(2-aminoacetamido)-4-(methylsulfanyl)butanoic acid
Synonyms
Gly-Met
GLYCYL-L-METHIONINE
CAS Number
554-94-9
EC Number
209-076-1
PubChem SID
162089275
PubChem CID
151282

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02101882 external link Add to cart Please log in.
Data Source Data ID
PubChem 151282 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7295473  H Acceptors
H Donor LogD (pH = 5.5) -3.299071 
LogD (pH = 7.4) -3.3605871  Log P -3.296963 
Molar Refractivity 50.3895 cm3 Polarizability 20.014402 Å3
Polar Surface Area 92.42 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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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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