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15183-28-5 molecular structure
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2-[2-formamido-4-(methylsulfanyl)butanamido]propanoic acid

ChemBase ID: 155134
Molecular Formular: C9H16N2O4S
Molecular Mass: 248.29934
Monoisotopic Mass: 248.083078
SMILES and InChIs

SMILES:
CC(C(=O)O)NC(=O)C(CCSC)NC=O
Canonical SMILES:
CSCCC(C(=O)NC(C(=O)O)C)NC=O
InChI:
InChI=1S/C9H16N2O4S/c1-6(9(14)15)11-8(13)7(10-5-12)3-4-16-2/h5-7H,3-4H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)
InChIKey:
GBWVAAKKEIOROG-UHFFFAOYSA-N

Cite this record

CBID:155134 http://www.chembase.cn/molecule-155134.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-formamido-4-(methylsulfanyl)butanamido]propanoic acid
IUPAC Traditional name
2-[2-formamido-4-(methylsulfanyl)butanamido]propanoic acid
Synonyms
N-Formyl-Met-Ala
CAS Number
15183-28-5
MDL Number
MFCD00057572
PubChem SID
162249272
24894964
PubChem CID
4363

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 4363 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8885825  H Acceptors
H Donor LogD (pH = 5.5) -2.3103623 
LogD (pH = 7.4) -3.9131105  Log P -0.69365406 
Molar Refractivity 59.8367 cm3 Polarizability 23.438808 Å3
Polar Surface Area 95.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
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
Storage Temperature
-20°C expand Show data source
Purity
≥95% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C9H16N2O4S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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