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27482-82-2 molecular structure
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ethyl 2-(2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)acetate

ChemBase ID: 133535
Molecular Formular: C17H24N2O5S
Molecular Mass: 368.44786
Monoisotopic Mass: 368.14059288
SMILES and InChIs

SMILES:
CCOC(=O)CNC(=O)C(CCSC)NC(=O)OCc1ccccc1
Canonical SMILES:
CSCCC(C(=O)NCC(=O)OCC)NC(=O)OCc1ccccc1
InChI:
InChI=1S/C17H24N2O5S/c1-3-23-15(20)11-18-16(21)14(9-10-25-2)19-17(22)24-12-13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3,(H,18,21)(H,19,22)
InChIKey:
VQPZFTIBRWWHOT-UHFFFAOYSA-N

Cite this record

CBID:133535 http://www.chembase.cn/molecule-133535.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)acetate
IUPAC Traditional name
ethyl 2-(2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)acetate
Synonyms
Z-Met-Gly ethyl ester
CAS Number
27482-82-2
MDL Number
MFCD00056284
PubChem SID
24892648
162227812
PubChem CID
4228018

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 4228018 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.340816  H Acceptors
H Donor LogD (pH = 5.5) 1.6327466 
LogD (pH = 7.4) 1.6327423  Log P 1.6327467 
Molar Refractivity 95.5872 cm3 Polarizability 37.569515 Å3
Polar Surface Area 93.73 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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